Linking Micro and NanoTechnology CAD Tools to conventional packages

Network Short Title : ATOMCAD

List of Participants

I - TCAD TOOLS IN MICROELECTRONICS

I - 1) Future Evolution of Microelectronics Technologies

The reduction in size of microelectronic devices has been an important incentive, since 1960, for research in the field of Materials Science and Technology. Today, the size reduction trend has reached an ultimate level where a qualitative jump has to be performed. The new generations of electronic devices are supposed to rely on nanotechnologies where sizes of few atoms have to be processed, and where single particle effects are fundamental for the device operation.

One of the important issues in the microelectronic industry is the use of TCAD (Technology Computer Aided Design) tools. This is a traditional issue since modeling and simulation of technologies have constituted an active field of research since 1960. A number of high performance software packages, such as SUPREM, TITAN/STORM, have been developed and are presently available, with more or less commercial success. Use of TCAD tools in the design of electronic devices and VLSI circuits is today indispensable to all manufacturing units. The reason is the high cost of a technological run, which cannot be launched without being sure of the success of the result. This reason becomes more and more important as the number of runs is increasing due to the fact that ever sophisticated devices have to be designed.

Beyond the VLSI circuits, the design of new generations of nanosize devices will not go away from this trend. Further, a breakthrough in these TCAD tools is needed to take the specific nature of these devices into account. Indeed, it becomes more and more obvious that the existing tools, based on macroscopic laws and phenomenological parameters, can not be properly adjusted to atomic size effects, which are basically different from the macroscopic laws. The downscaling towards the sub micron technologies has shown the two limitations of these conventional tools.

1 - In order to apply these tools to devices where atomic scale effects begin to play a significant role, one has to introduce an increasing number of empirical parameters with less physical significance, to be collectively adjusted to fit the results of multiple technology runs.

2 - The set of empirical adjustable parameters is only valid in a small range of experimental conditions and for a fixed experimental set up. They may totally change outside this range or with a different set up.

Therefore, the recent development of microelectronic technologies towards the design of nanodevices and the integration of multifunction systems needs a new generation of TCAD tools. The new trends can be summarized in three items :

1 - the downscaling of the device sizes down to 0,03 mm, which limits the lateral dimensions to some 102 atoms,

2 - the vertical integration of films performing different functions either by Multilayer Deposition or by Ultra Thin Chip Stacking,

3 - the zero defect constraint simultaneously imposed by the size reduction and the multilayer deposition, which demands a fine control of the technology processes.

A large variety of models and data already exist, but they have to be collected and organized in the spirit of electronic industry TCAD tools, before being implemented in the conventional tools or being grouped to form new software packages.

I - 2) ATOMCAD Objectives

The objective of ATOMCAD is to set up a network of competence in Europe to introduce the use of atomic scale modeling and simulation techniques in the microelectronic industry and the nanosystem technology. This objective should be attained by assembling the efforts of European teams and by linking available new generation of tools and integrating them within the existing conventional packages.

The mean to reach this objective is to link different softwares used or developed in the participant groups into packages, to be integrated within existing conventional tools. The work plan includes therefore two components :

- the tasks to be performed, which are common to all participants,

- the different fields of investigation which may change from one participant to another, but may also be shared between several participants having different point of views and complementary approaches.

All members participating to the network have already gained experience in different fields of atomic scale simulation and their application to microelectronic processes. This experience concerns both :

- the use of commercially available packages and their application to specific problems,

- the development of new softwares, in their respective fields of research, where the available ones are not adequate.

The engineers in manufacturing units are already familiar with the existing conventional tools and are willing to continue with them. The set up of a long term training program would be necessary to gradually shift to the new generations of TCAD tools. The network organization will allow the participating members to share their experience with other members of the network, and therefore to cover a wide range of technologies addressed by the microelectronic industry. Furthermore, some fields have simultaneously been investigated by several groups. Here, the collective approach within the network will lead to a comparison of different point of views and to the synthesis of different complementary methodologies used by different members of the network.

The project prepares the transition from micro to nanotechnologies. Its aim is to start a collaborative effort :

- to collect the tools and methods already available,

- to organize these tools in the scope of hierarchical models,

- to implement the outcome into the conventional tools used in the semiconductor industry, by creating a common platform accessible via internet,

- to organize a training program, for engineers in the electronic industry and new graduate students, on the new concepts, models and tools.

The purpose of the common will be :

1 - to organize the exchange between the participating groups to raise their ability to treat complex problems, and to provide data to be injected in conventional tools in place of adjustable parameters,

2 - to organize the concerted linking of the already developed packages of the new generation of TCAD tools, in the participating group, on the existing conventional tools,

3 - to organize a network of advanced competences to offer expertise to industrial partners who lack time to perform the job,

4 - to create a common platform devoted to cooperative work and using multimedia facilities.

We have proposed to investigate the following fields related to microelectronic processes :

- Thin Film Silicon and Metal Oxidation ,

- Diffusion (conventional and enhanced diffusion) with the participation and formation of complexes, in particular after ion implantation

- Semiconductor and Metallic Thin Film Growth (homo and heteroepitaxial),

- Electrical and Mechanical properties of Interfaces,

- Thermo-Mechanical behavior of devices.

To summarize, the ATOMCAD network program, besides the management and progress survey actions, has been divided into the following four tasks and three actions to be performed in parallel.

T1 - Software Development.

T2 - Software Interface Development.

T3 - Internal Dissemination and Multimedia Support.

T4 - Usability Demonstration.

A1 - Models and Tools Inventory.

A2 - Training Program.

A3 - External Dissemination of Tools.

In the following, we will first describe the involvment of ATOMCAD partners within recent developments of the microelectronic technologies. We will then review the progress of the proposed tasks and the set up of different actions, according to the above program. Finally, we will give our recommendations for the future orientation of the network.

II - ATOMCAD INTERESTS AND CONTRIBUTIONS

TO RECENT DEVELOPMENTS

II - 1) Silicon Gate Oxides

The evolution of transistor gate oxides, especially the trend over the thickness reduction down to 1 nm, has constituted one of the major interest of LAAS, CEA and SP. Their contribution has been in relation with the development and/or exploitation of three software packages in order to perform a multi-scale simulation of the oxidation process. The three following packages have been concerned.

1 - The commercial MSI package, and especially the CASTEP software, has been used for an ab initio investigation of the reaction mechanisms at the origin of the oxidation process. Here, the calculations are based on Density Functional Theory (DFT) using plane wave expansion and ab initio atomic pseudopotentials. The full exchange and correlation interactions are taken into account. The computation time is very long although the calculations have been limited to a small number of atoms (60 to 70 atoms) and only basic elementary reactions have been considered.

A large variety of situations have been tested at this level :

- atomic and molecular oxygen,

- perfect and hydrogenated surfaces,

- presence of defects and impurities on the surface,

- oxygen on the surface or in bulk.

At CEA, ab initio calculations have also been applied to the characterization of vacancies in silicon dioxide. The electronic structure and energy levels related to this defect have been determined using the Quantum Cluster Approximation. Calculations have been performed with clusters containing up to 143 atoms. On the other hand, the electrostatic potential associated with the vacancy defect has been calculated in order to determine the electron capture cross section of the vacancy, for a subsequent use in a macroscopic model.

2 - Based on the above mechanisms, a Monte Carlo package (OXCAD) has been developed between LAAS, CEA and SP. OXCAD keeps track of the evolution large systems, in the range of 100x100 atoms substrates over 10 layers of grown oxide, during several seconds of experiment duration. Furthermore, the simulations are performed under real experimental conditions (temperature, pressure, ...).

The OXCAD package has been validated using :

- XPS (X ray Photoelectron Spectroscopy) data,

- SREM (Scanning Reflection Electron Microscopy) data,

- and, mainly, IR (Infra Red) Spectroscopy data obtained at Bell Labs on the early stages of silicon oxidation.

This latter validation has been performed in the frame of collaboration with Bell Labs, with an exchange of post doc. The validation has reproduced accurately the experimental data related to the wet oxidation of silicon. IR spectroscopy data on the first stages of dry oxidation are not yet available because of the difficulties in the interpretation of spectra. But the perfect agreement between the simulation results and experimental data has encouraged acceleration of experimental investigation on dry oxidation.

The validation of OXCAD package beyond the first stages of oxidation is under investigation. An exploitation phase will follow to simulate the nature, the density and the spatial distribution of various defects created during the oxide growth, under specific experimental conditions. A reasonable prediction of these data will certainly simplify the technological runs to be performed.

3 - The software package TRAPPOX has been developed at CEA to simulate the electrical behavior of electronic devices under charge injection by irradiation. Macroscopic considerations based on the densities of various defects present in the oxide layer and their capture cross section is used in the model to calculate the leakage current and the effect of charged defects on the switching properties of MOS transistors. The objective has been to improve the technology processes towards the radiation hardening of the devices.

Obviously, like any other package based on a macroscopic model, the software needs phenomenological parameters : natures, densities, charge states, spatial distributions and electron capture cross sections of various defects created in the oxide layer during the oxidation process or as a result of subsequent irradiation.

This field of investigation is particularly adapted to the use of multi-scale modeling since the macroscopic and Monte Carlo simulations need phenomenological parameters which can be provided by experimental observations or by the use of more sophisticated models.

The OXCAD Monte Carlo package needs the knowledge of the probabilities related to different events, i.e. basic elementary processes involving atomic scale motions or reactions. These probabilities can be calculated using an Arrhenius law containing activation energy barriers, which can be determined via ab initio calculations. This is the main reason why we have used the MSI software to investigate the basic reaction mechanisms.

The parameters needed by TRAPPOX can, in turn, be obtained as outputs of :

- the Monte Carlo OXCAD software : nature, density and spatial distribution,

- ab initio MSI package : charge states and electron capture cross sections of defects.

Successive use of these packages operating at different levels of modeling will lead to the global simulation of electrical properties of the devices, starting from ab initio considerations. Of course, experimental parameters, if available, can always be introduced in the simulation packages and are indeed preferred to calculated values. However, the experimental parameters are often lacking and one has to use the calculated values.

II - 2) Ion Implantation Defects Behavior

NMRC and CNM have already been involved with simulations related to ion implantation in silicon alloys and compound materials.

NMRC has used the ab initio academic codes FHI96MD and TURBOMOLE to study the electronic states and the photoexcited dissociation of dopants in GaAs and in C60 clusters. Monte Carlo Configuration Interaction simulations have been successfully applied to the following dopants cases :

- C-H in As site of GaAs,

- Si-H in Ga site of GaAs,

- N in C60 clusters.

The calculations have been performed on small clusters, but the extension to large clusters is in progress.

An alternative model based on ab initio treatment of periodic structures has been applied to the cases of C, C-H, C2 and C2H in As site of GaAs. A supercell containing 64 atoms with periodic boundary conditions has been used in the calculations.

CNM has been mostly interested to the case of SiC on both the technological and simulation grounds. The software package SIESTA, developed at Madrid University, based on Molecular Dynamics calculations and using classical atomic potential energies has been applied to post implantation diffusion of dopants and defects. The cases of Si and C vacancies and interstitials in SiC have been studied. The interstitial positions investigated include :

- the hexagonal configuration,

- the tetragonal configuration with Si or C as first neighbors,

- the dumbell configuration in Si or C sites.

The physical characteristics of interest have been the features of the diffusion of the above simple defects in SiC, but also the mechanisms of formation of extended defects via their interaction and as a result of their diffusion.

On the other hand, two versions of the software package TROCADERO based on Tight Binding Molecular Dynamics simulations have been developed at CNM. The second version makes use of more recent Tersoff potentials to describe atomic interactions. These packages have also been used to investigate the above mentioned problems related to the enhanced diffusion of defects and impurities after ion implantation.

II - 3) Alternative materials

Study of alternative materials is in the scope of ATOMCAD program, although there is presently no available results within the network. Two major fields are of interest.

3 -1) Alternative oxides

Alternative oxides can replace silicon dioxide in silicon devices to reduce voltage and power consumption. Several ATOMCAD partners are involved in a European project (HIKE) which is going to start soon. The objectives of the project are to investigate the deposition of these oxides, their interaction with the silicon substrate and eventually the silicon dioxide, as well as their influence on the subsequent operation of the devices.

3 - 2) Silicon based alloys

Silicon based alloys, SiC and SiGe, are promising materials for the fabrication of devices to be used in specific applications where silicon device performances are not high enough. The point of interest for ATOMCAD partners is mainly the gate oxide growth where new experimental features, not well understood, have been experimentally observed.

In both fields, the past experience of ATOMCAD partners either on heteroepitaxial growth of materials or on the oxidation of silicon will be extensively used.

II - 4) Biological and Biochemical Applications

During the recent years, these applications have concentrated an enormous effort among the microelectronic community. They concern the medical and environmental worlds and are based on the association of large molecules, used as chemical sensors, and microelectronic devices, devoted to the rapid data acquisition and processing. The most famous type of devices is the biochip, which can detect and analyze simultaneously some thousand different chemical species. The problem is the association of large molecules to surfaces (Si, SiO2, ...). In general, a coupling agent is used as an intermediate agent to attach the reactive molecule to the surface.

The technological processes, however, lack reproducibility and show a low fabrication yield. Modeling and simulations are therefore necessary to analyze the microscopic mechanisms responsible for the above low performances.

Participants to ATOMCAD network have clearly stated their interest to investigate the field of molecule-surface interactions in the near future.

III - SURVEY OF THE PROPOSED TASKS

ATOMCAD partners met at CNM in Barcelona on march 1st and 2nd, 2001 to review the progress of the program and to discuss the future evolution of the network. The list of ATOMCAD members participating to this meeting and the schedule of the meeting is reported in Annex I. During this meeting, it was noticed that the take off of the project was relatively slow, due mainly to two reasons :

- the delay in the signature of the contract and the subsequent funding of the network by the Commission,

- the difficulties in recruiting PhD and post docs, in relation to the technological nature of the offered positions and to the employment market.

However, significant progress has been made during this period These are summarized below in relation to the tasks and actions proposed in the contract.

III - 1) T1 - Software Development

ATOMCAD partners have actively continued their programs on software development and exploitation. They have been involved in the development of eight software packages, some of them in collaboration with external partners.

1 - OXCAD

This package has been developed as a result of collaboration between LAAS, CEA and SP partners. It is based on a Kinetic Monte Carlo model and allows the simulation of the evolution of silicon (100) surface in an oxygen or water vapor atmosphere. Two versions of the software are presently available which reproduce respectively the first stages of dry and wet oxidation of silicon. The basic mechanisms and the related probabilities are adjusted according to experimental results and ab initio calculations.

2 - SPARCC

This package has been developed between LAAS and LPS in Toulouse. The software is intended to reproduce the homo and hetero epitaxial growth of semiconductors. The emphasis is put on the creation of interface defects due to lattice mismatches. Therefore, the model goes beyond the conventional "Solid On Solid" model and takes into account the strain and the stress in the substrate and in the deposited film. The simulation procedure is based on the Kinetic Monte Carlo technique attributing a time to each possible atomic event in the growing film. The package is now operational and almost ready for diffusion.

3 - VIBRATOM

This package has been developed at LPS in Toulouse. it deals with static and dynamic properties of large systems with structural and/or chemical disorder : amorphous, glasses, alloys, precipitates, ...The model is based on classical atomic interaction potentials and allows the determination of structural and vibrational characteristics of these systems, up to their optical properties. This package is presently provided with a user interface and is accessible via the web.

4 - ADEPT

This is a US package developed at Bell Labs. One PhD student has completed his research work between LAAS, LPS and Bell Labs where he has spent two years (1998 - 2000). During this period, he has participated to the development of this package, which is the property of Bell labs, but may be linked to other softwares. The conditions of its use have to be negotiated with Bell Labs. This package, based on a Kinetic Monte Carlo model, is intended to simulate the deposition of metallic barrier layers on semiconductors.

5 - Monte Carlo Configuration Interaction

This package has been developed at NMRC to perform quantum chemistry calculations. It is based on quantum ab initio methods using a cluster treatment. It is well adapted to the calculation of the excited states of clusters, and especially to their photo-assisted dissociation. The activation of simple and complex dopants in semiconductors has been investigated using this software. The package is presently operational.

6 - SIESTA

This package started to be coded at the Autonomous University of Madrid and at the University of Oviedo, and afterwards it has been further developed at the ICMAB-CSIC (Materials Institute) in Barcelona. In addition, CNM in Barcelona has used extensively this package. The model is based on ab initio Quantum Molecular Dynamics calculations. The package has been used to study the various defects in SiC. The conditions for its extensive use have to be negotiated with the authors since this software has not to be considered as developed within ATOMCAD network.

7 - TROCADERO

This package has been developed at the University of Valladolid. The model is based on a Tight Binding Molecular Dynamics which allows a simplified quantum mechanical description of the nature of bonds while reducing the computing time. A new module of the program for the calculation of the energy based on the Tersoff model has been developed at CNM. Molecular dynamics is carried out on like usual, but in order to further simplify the treatment, the quantum mechanical description is replaced by Tersoff potential which is an empirical interatomic potential. The softwares have been used to investigate the diffusion of simple defects and dopants on their subsequent reactions to form extended defects. Both the original and the Tersoff module are presently under development.

8 - TRAPPOX

This package has been developed at CEA. It is based on a macroscopic model using the densities, the charge states and the electron capture cross sections of defects present in the gate oxides, to determine the electrical characteristics of the devices. The model uses the classical transport equations in semiconductors. The software is presently operational and in the process of transfer to industrial users. Its linking to atomistic models such as OXCAD, to calculate the empirical parameters, is in progress.

III - 2) T2 - Software Interface Development

As was reported in the previous section (T1), the VIBRATOM software, developed within ATOMCAD, is presently equipped with a user interface. The development of user interfaces for other packages (OXCAD, SPARCC) is in progress. The TRAPPOX package is almost in a phase of transfer to industry. However, a delay in the progress of this task has been observed at the ATOMCAD meeting, due to two the main reasons mentioned above, namely :

- the delay in the signature of the contract and the subsequent funding of the network by the Commission,

- the difficulties in recruiting PhD and post docs, in relation to the technological nature of the offered positions and to the employment market.

III - 3) T3 - Internal Dissemination and Multimedia Support

A web site entitled "ATOMCAD" has been set up at LAAS. All ATOMCAD partners can use this site to exchange messages and information with other partners. The basic information, concerning the network, are also on this web page.

On the other hand, SP has started to set up a protocol for the internal dissemination and the multimedia support of softwares. This will be done through a web page devoted to each available package. SP is in charge of elaborating an intranet system including these web pages. The authors of packages are requested to provide the following information to SP :

- the name and the logo of the package,

- the status of the package,

- a short description of the software (100 words),

- a full description of the software,

- the screen capture (gif, jpeg, ...), the photos and the menu relative to the package,

- the available demos relative to the package,

- the evaluation of the package via different applications performed inside or outside ATOMCAD network,

- the full product, eventually,

- the members having participated to the elaboration of the package,

- the scientific and technical reports related to the package, if available,

- the desired links inside or outside the web page.

An extranet system including these web pages can also be elaborated by SP if the Merchanding Payment conditions are provided.

Finally, LAAS is in charge of elaborating an internal dissemination agreement to be signed by all ATOMCAD members. An external dissemination agreement will further be elaborated on the basis of this internal dissemination agreement.

III - 4) T4 - Usability Demonstration

According to the work plan, this task will start during the second phase of the program.

III - 5) A1 - Models and Tools Inventory

NMRC in Cork has been in charge of establishing this inventory. A compilation of these tools and models has been performed and their list, as well as the list of web sites where more detailed information can be found, are given in Annex II.

III - 6) A2 - Training Program

The training program includes four items :

- the PhD and post doc recruitment,

- the participation to conferences and summer schools, and visits to partner labs,

-the organization of conferences and summer schools,

- the inventory of university lectures and courses related to the field of atomic scale simulation and modeling of materials.

1 - PhD and post doc recruitment

NMRC has been the first partner to proceed to the recruitment, followed by CNM. Andreas LARSSON has been recruited as post doc at NMRC at the beginning of 2000. Otilia BISERICA and Ricardo RURALI have been recruited as PhD students by CNM in september 2000. LAAS is also in the process of recruiting Leonardo JELOAICA as PhD student. Their respective fields of research are as follows :

- A. Larsson is studying the ground states and the excited states of defects and their interaction via photoexcitation, using quantum chemistry calculations,

- O. Biserica is working on the technology of SiC oxidation and alternative gate oxide dielectrics deposition, and also on the experimental and simulation aspects of electrical characteristics of devices,

- R. Rurali is involved with the Molecular Dynamics modeling of defects and dopants diffusion after ion implantation, and the subsequent formation of extended defects,

- L Jeloaica will have to continue the present investigations at LAAS on silicon oxidation, and also to start modeling the molecule-silicon surface interactions for biological and biochemical applications.

Other ATOMCAD partners are in the process of selection and recruitment of candidates. The ATOMCAD recruitment program has obviously suffered some delay, but we hope to overcome this difficulty very soon.

2 - Participation to conferences and visits

As the first ATOMCAD post doc, A. Larsson from NMRC has been extensively involved in this item :

- visit to LAAS and LPS in Toulouse during march 2000,

- participation to the conference CHIPPS 2000 in Berlin,

- participation to the Irish Atomistic Simulation Meeting in Belfast.

3 - Organization of conferences and summer schools

Presently, the organization of three meetings are planned :

- a symposium devoted to Atomic Scale Modeling and Simulation of Material Properties, in the frame of E-MRS 2002 meeting in Strasbourg. We are waiting for the final decision of their organization committee,

- A one day formation by SIGMAPLUS (SP) for engineers in the industry, probably in September 2001,

- a summer school at Chalmers University of Technology (CUT) in Göteborg, Sweden.

4 - University lectures and courses

A short lecture course on Atomic Scale Modeling and Simulation of Materials is presently given at the university of Toulouse. These lectures are addressed to PhD students and senior researchers, but they do not lead to a university degree.

The university of Toulouse is also in the process of starting a new degree, at the 5th year university level (Diplôme d'Etudes Approfondies, DEA), concerning the Atomic Scale Modeling and Simulation of Materials, in the frame of the "Ecole Doctorale de Physique de Toulouse". The various lecture courses and their contents are under discussion before presentation to the university administration.

CORK ??

CHALMERS ??

III - 7) A3 - External Dissemination of Tools

The external dissemination is normally planned for the second phase, but will be started at the same time as internal dissemination (T3). Indeed, as explained above, the intranet web pages concerning the internal dissemination can be easily turned up to an extranet system if the merchanding conditions are provided.

On the other hand, ATOMCAD is now on the international ASDN (Atomic Scale Design Network) list. This allows ATOMCAD partners to receive and exchange information with the international community.

IV - CONCLUSION

Although some delay in the take off of the network has been observed, significant progress in the development of software packages and a better knowledge of the partners activities has been noticed. In particular, eight packages have been clearly identified within ATOMCAD network and a complete inventory of packages available outside the network has been performed and distributed to the partners.

In the future, the recruitment and the networking activities should be enhanced to meet the objectives.

ANNEX I

Second meeting of ATOMCAD network

March 1st and 2nd, 2001

CNM, Barcelona

List of participants

O. Biserica (CNM)

M. Djafari Rouhani (LAAS-LPS)

A. Estève (LAAS)

D. Estève (LAAS)

C. Genthon (SIGMAPLUS)

P. Godignon (CNM)

E. Hernandez (ICMAB)

G. Landa (LPS)

J.A. Larsson (NMRC)

M. Lhermine (SIGMAPLUS)

J. Millan (CNM)

P. Ordejon (ICMAB)

P. PAILLET (CEA)

J. Rebollo (CNM)

R. Rurali (CNM)

SCHEDULE FOR THE SECOND

MEETING OF ATOMCAD

Thursday March 1st

10h30 Arrival of participants to CNM

11h Survey of the work progress at LAAS-CNRS

12h Survey of the work progress at SIGMAPLUS

13h Lunch

14h Survey of the work progress at NMRC

15h Survey of the work progress at CNM

16h Survey of the work progress at CEA-DAM

Friday March 2nd

9h Discussion on the progress of different Actions and Tasks

A1 : Models and Tools Inventory (NMRC)

A2 : Training Program

T1 : Software Development

T2 : Software Interface development

T3 : Internal Dissemination and Multimedia supports

T4 : Usability demonstration

11h New fields of investigation : SiC, ...

12h Discussion on administrative and financial aspects

13h Lunch

14h General discussion and conclusions

16h End of the meeting

ANNEX II

Models and Tools Inventory

A compilation of existing software tools relevant

to Atomic Scale Simulation and

Technology Computer Aided Design

ATOMCAD

Contribution from NMRC

May, 2001

The following compilation of programs and program resources has been compiled without including the survey of existing software tools within the ATOMCAD network and have been found from web based searches. The list is not exhaustive, rather it is intended to give an overview of existing software tools available to researchers and to highlight those areas were well-developed programs are lacking.

The program categories considered are:

• Ab Initio Programs
• Semi-empirical Programs
• Classical Mechanics with Atomic Resolution; Molecular Mechanics, Molecular Dynamics.
• Rate Constants and Transition State Theory Programs
• Reaction Kinetics Programs
• Microelectronics Programs

Emphasis has been placed on quantum chemistry programs with relation to microelectronics design. A survey of commercial TCAD programs is also appended for reference.

Ab Initio Programs

2D, a Numerical Hartree-Fock Program for Diatomic Molecules.

ACES II, Coupled Cluster and Many Body Perturbation Theory methods.

ADF, the two main programs are ADF, for molecules, and BAND for periodic structures.

ALCHEMY-II, direct CI and MCSCF on small and medium sized molecules.

AllChem, LCGTO-DFT program based on the Kohn-Sham method.

AMPAC, RHF, UHF methods, and CI. Semiempirical MINDO/3, MNDO and AM1.

Argus, electronic structure code, used mostly for spectroscopic calculations.

ATMOL, calculation of SCF, MCSCF and CI wavefunctions and their properties.

ASW, semi-relativistic all-electron ab initio electronic structure calculations based on density functional theory. Both LDA and GGA can be used.

Molecular Simulation, Inc. programme suite.

CADPAC, a general ab initio package, including analytic force constants for ROHF and GRHF.

CAMP, Car-Parinello MD-program (fhi93cp).

CASTEP, electronic and/or geometric relaxation of ground state for metals, insulators, or semiconductors.

C2·CASTEP, solid state QM code (Car-Parrinello like).

CETEP, similar to CASTEP but designed to run on massively parallel supercomputers.

COLUMBUS, high-level ab initio molecular electronic structure calculations.

CRYSTAL, periodic ab initio HF and DFT utilizing periodic GTOs.

Dalton , for the calculation of molecular properties with SCF, MP2 or MCSCF wave functions.

Dacapo, periodic density functional theory program, using a plane wave basis. LDA and GGA.

DeFT, uses gaussian functions. Both LSDA and NLSDA calculations can be performed.

DeMon (densité de Montréal)

deMon-KS, ab-initio DFT calculations of large systems including transition metals.

DGauss, a gaussian density functional program.

Dirac, relativistic molecular calculations based on the Dirac-Coulomb Hamiltonian.

DISCO (DIrect Self Consistent Field Optimization) is a direct SCF and MP2 program.

DMol, an ab initio quantum chemistry package designed for computations using DFT.

DMol3 both molecular and solid state DFT code.

DoD Planewave, a general purpose scalable planewave basis density functional code.

Fenske-Hall, an Hartree-Fock SCF method (STO Basis Set) suitable for large inorganic and organometallic compounds.

Dynamo, simulation of molecular systems using MM and hybrid QM/MM potential energy functions.

ESOCS, calculates the electronic and magnetic properties of solids.

Fast Structure, equilibrium geometries of crystals, interfaces, surfaces and molecules, using fast DFT methods in conjunction with molecular dynamics.

FHI96md, predecessor to FHI98md.

FHI98md, density functional theory total-energy. Periodic boundary condition.

GAMESS US, a general ab initio quantum chemistry package.

GAMESS (UK), a variant of the GAMESS program.

GAUSSIAN-98, a general ab initio quantum chemisrty package.

GDMA

GRADSCF, an ab initio quantum chemistry program designed for the Cray environment.

GULP, simulation on 3D periodic solids, gas phase clusters and isolated defects in a bulk material.

HONDO/S, evaluating Löwdin and CM2 partial atomic charges and continuum solvation calculations by Hartree-Fock and hybrid DFT-Hartree-Fock methods.

HyperChem

Jaguar, a general ab initio electronic structure package that uses the pseudospectral methods to calculate two- electron integrals.

JEEP, a free, easy to use first-principles electronic structure program.

KGNMOL, ab initio electronic structure calculations for large molecules.

MELDEF-X, ground and excited state through CI. Also quasi-degenerate variational perturbation theory (QDVPT), linearized multireference coupled cluster theory and averaged coupled pair functional theory.

MESSKit, a suite of highly modular ab initio electronic structure codes.

MOLCAS, specialized for CASSCF/CASPT2 calculations.

MOLFDIR, molecular Fock-Dirac many-electron calculations and additional correlation calculations.

MOLPRO, extensive treatment of the electron correlation problem.

MPQC, Massively Parallel Quantum Chemistry Program.

Mulliken, ab initio calculations for large molecules.

MUNGAUSS, ab inito computational package using OSIPE tool, with special development in GVB.

NRMOL, is an implementation of the Density-Functional formalism for clusters and molecules.

NWChem, aims to be scalable both in its ability to treat large problems efficiently, and in its usage of available parallel computing resources.

OpenMol, an integrated program for electronic structure and property calculations of molecules.

PAW, the Projector Augmented Wave Method.

PS-GVB, is based upon the pseudospectral method and incorporates a variety of both novel and conventional quantum chemical methodologies.

PSI, a quantum chemistry program package.

PQS, RHF and UHF SCF and DFT methods; all popular exchange-correlation functionals.

Q-CHEM, a modern ab initio quantum chemistry software package.

QuanteMM, combines quantum mechanics and molecular mechanics. Embedding.

SORE, a R12-MP2 program.

RPAC, Molecular Properties Package.

Spartan , molecular mechanics, semiempirical, ab initio, and DFT quantum mechanics.

SUPERMOLECULE, efficient SCF, DFT and MBPT for calculations on large systems.

SYMOL, a Restricted Open Shell Hartree Fock program.

TURBOMOLE, Includes (semi)direct SCF, DFT, and MP2. Permits the treatment of large systems, consisting of 100 atoms (about 1000 basis functions).

UniChem

VASP, periodic boundary condition, QM-MD using pseudopotentials and PW basis set.

WIEN97, LAPW code.

Semi-empirical Programs

AMPAC with GUI, a fully-featured semiempirical QM program, with a graphical user interface.

AMSOL, AMPAC with explicit solvation effects.

Argus, an electronic structure code; mainly for semi-empirical model Hamiltonians.

CACAO, an EHC program (SIMCON), an orbital analysis program (MOAN) and a display program for atomic orbitals (CACAO).

hmo10, a Huckel molecular orbital calculator for students.

Huckel, calculate the electronic structure of molecules through Huckel analysis.

ICON8 and FORTICON8, Extended Huckel calculations for molecules containing 50 (or fewer) atoms which contain S, S and P and S,P and D electrons.

MOLSCAT, a code for QM (coupled channel) solution of the nonreactive molecular scattering problem.

MOTECC-91, atomic calculations, molecular structure determination, molecular simulations, dynamics of fluid flows.

Mopac7, general-purpose semi-empirical molecular orbital package.

Mopac 2000, Commercial and developed version of MOPAC7.

MORATE, Semiemperical Direct Dynamics Calculations.

MOZYME, a semiempirical quantum chemical program for the study of large systems.

MSI's suite of programs.

PDM93, Electric Potential Derived Monopoles and Multipoles.

PDM97, Least-Squares Fitting of the Molecular Electrostatic Potential With Net Atomic Charges and/or Multipoles.

Qsite, fixed mode QM/MM program for energy calculations of protein-ligand interactions.

SIBIQ

TB-LMTO-ASA, Stuttgart Linear Muffin Tin Orbital program.

VAMP, containing the MINDO3, MNDO, MNDOC, AM1 and PM3.

YAeHMOP, Yet Another extended Hückel Molecular Orbital Package.

ZINDO, a semi-empirical molecular-orbital program for studying the spectroscopic properties.

Classical Mechanics with Atomic Resolution; Molecular Mechanics, Molecular Dynamics.

AMBER, a MM force field for the simulation of biomolecules; and a package of molecular simulation programs.

AmberFFC, convert the different existing AMBER force fields (FF) for use with commercial molecular modeling packages.

AMMP, a fully featured molecular modeling and MM/MD program. Highly parallel version available.

ARTwork, Program for MD and Monte Carlo simulations based on Effective Medium Theory.

Atomc, simulates atomic fluids with the Metropolis Monte Carlo method.

B, previously Biomer, on-line biomolecular modeling package.

BIGMAC, Configurational Bias Monte Carlo (CBMC) to compute thermodynamic properties of flexible molecules.

BOSS, Monte Carlo statistical mechanics simulations, OPLS force fields or the AM1 or PM3 semiempirical MO methods.

CHARMM at Harvard, MD program.

Chem-X

CHIMP, dynamic Monte Carlo simulations on chemical reactions.

COSMOtherm, Realistic Solvation Thermodynamics based on Quantum Chemical Calculations.

DelPhi, uses finite difference method to solve the Poisson-Boltzmann equation for molecules of arbitrary shape and charge distribution.

DL_POLY, Molecular dynamics simulation package.

Dynasol, formerly called DynaSolver, is a software package for chemical reaction dynamics.

EGO, a parallel program for molecular dynamics simulations of biomolecules.

FANTOM. Fast Newton-Raphson Torsion Angle Minimizer.

Fungimol, extensible system for designing atomic-scale objects.

Gcmc, a molecular simulation in the grand canonical ensemble. The program is capable of simulating molecular models composed of Lennard-Jones or Buckingham exponential-6 sites.

Gibbs, perfoms Gibbs-ensemble simulations to determine the densities of coexisting liquid and vapor phases in equilibrium with each other.

GROMACS, standard MD simulations, energy minimizations.

GROMOS, a general-purpose MD computer simulation package.

GULP, MD program.

LAMMPS, a classical molecular dynamics (MD) code.

MacroModel, a molecular mechanics and dynamics program for energies and geometries of molecules in vacuo or in solution.

MCPRO, performs Monte Carlo statistical mechanics simulations of peptides, proteins, and nucleic acids in solution.

MdynaMix, a Molecular Dynamics Program .

MDRANGE (MDH), Molecular dynamics program for simulations of high evergy (1-100 keV) ionic particles.

MEAD, Macroscopic Electrostatics with Atomic Detail.

MM2/MM3

MMC, Monte Carlo program for the simulation of molecular assemblies in the canonical, grand-canonical and isothermal-isobaric ensembles.

MMTK, the Molecular Modelling Toolkit.

MODELLER, models protein 3D structure by satisfaction of spatial restraints.

Moil, MD program.

MOLDA Beans, molecular modeling program.

Moldy, a general-purpose molecular dynamics simulation program.

MOSCITO, for molecular dynamics simulations of condensed phase systems.

NAMD, parallel Molecular Dynamics.

NanoCAD, uses molecular modeling to simulate the behavior of molecules on your web browser.

NEMD, nonequilibrium molecular dynamics programme.

NWChem, Computational Chemistry package.

O-protein crystallographic package, is a general purpose macromolecular modelling environment.

ORAC, a molecular dynamics program to simulate solvated biomolecules.

PCMODEL, different force fields (MMX, MM3, MMFF94 and GMMX) for conformational searching.

PIMM, a Pi-SCF-Molecular Mechanics Program.

PMD, Parallel Molecular Dynamics Simulator.

Profit, Protein least-squares fitting.

Q, a molecular dynamics package designed for free energy calculations in biomolecular systems.

SCARECROW, MD program.

SCORE, empirical method for estimating the binding affinity of a protein-ligand complex with known 3D structure.

Sculpt, Molecular-modelling with a novel minimization algorithm.

SHELL, for crystals. Uses lattice statics and quasiharmonic lattice dynamics to calculate the free energy.

SIBFA, a MM procedure which was formulated and calibrated on the basis of ab initio computations.

SigMA, energy minimization, free MD, constrained and restrained MD.

Simbiosys Inc. products, highly focused and specialised client application tools targeting various stages and techniques of molecular modelling in biochemical systems.

Sir92, a program for automatic solution of crystal structures by direct methods.

THOR+DVM, a general purpose molecular dynamics computer simulation package for the study of solids and biomolecular systems.

Tinker, molecular modeling software is a complete and general package for MM/MD.

XMD, performs Computer Molecular Dynamics (CMD) simulations on metals and ceramics.

Rate Constants and Transition State Theory Programs

ABCRATE, a program that calculates rate constants by generalized transition state theory (GTST) for atom-diatom reactions with collinear reaction paths.

ASAD, for creating and integrating chemistry schemes in atmospheric models to solve the chemical rate equations.

GAUSSRATE, interfacing the POLYRATE and GAUSSIAN 94 computer programs.

ISOEFF98, a suite of programs for calculations of kinetic or equilibrium isotope effects using results of major QM packages.

MORATE, interfacing the POLYRATE dynamics program and the MOPAC program.

POLYRATE, is a program for the calculation of chemical reaction rates of polyatomic species.

TheRate, thermal rate constants of unimolecular and bimolecular gas-phase reactions directly from ab initio and/or density functional electronic structure theory calculation(s).

Reaction Kinetics Programs

Chemical WorkBench, is a chemistry-centered, desktop simulation environment for detailed, user-friendly, complete-cycle physico-chemical modeling of the chemically-related processes, reactors and technologies.

Chemkin:

AURORA/SENKIN

EQUIL

CRESLAF

SPIN

SURFTHERM

Microelectronics Programs

MolecularIV

nanoMOS1.0

Schred

FastCap

FastHenry

Spice2G

Spice3f4

UFSOI/Spice3

Adept

Demon

Device

Fish-1D

Medici

Minimos

Moca

SDemon

SMASH

Sequal

UTMinimos

UTPisces

Prophet

TSuprem4

ThermoEMP

UTMarlowe4.0

MOSCV

UIFullBand

UIrode

NanoCAD, A Freeware CAD System for Nanotechnology

Institute of Microelectronics, University of Vienna

Minimos6.1, 2D/3D MOS simulator

Simon1.1, Single-electron device and circuit simulator

Spin1.0, 1D Schroedinger-Poisson Solver

Promis1.6, 2D process simulator

Ansys:

ANSYS5.7, generic Finite Element solver.

Stanford TCAD:

SPEEDIE

SUPREME3, SUPREME3.5 and SUPREME4

PISCESB

SedanIII

The following are the market leaders in providing TCAD software tools to the microelectronics industry.

Silvaco:

ATHENA, process simulation enviroment

ATLAS, device simulation enviroment.

UTMOST, device characterisation and SPICE modelling for

devices.

SMARTSPICE, Analog circuit simulation with BSIM3v3 and other

MOSFET models.

Avant!

Jupiter

Polaris, Multi-mode Verilog simulation

Nova-Trans, Verilog and VHDL/RTL to RTL synthesis

Nova-VeriLint, Verilog design purifier

Star-Sim

Star-HSPICE, Both for circuit simulation

Star-Time, full-chip transisitor-level simulation

TSUPREM-4, Process simulation

Medici, device simulation in 2D

Davinci, device simulation in 3D

Aurora, decive characterisation and parameter extraction

Integrated Systems Engineering:

TESIM, 1D process simulation

DIOS, 1D and 2D process simulation

PROSIT, 3D Structure Modeling and process simulation

DESSIS, 1D/2D/3D electrical, thermal and hydrodynamic

device and circuit simulation

DEGAS, Full band MC device simlation

EMLAB, 2D/3D full-wave Maxwell solver for electromagnetic modeling.

Web pages for more detailed information

http://antas.agraria.uniss.it/software.html#QC

http://www.netsci.org/Resources/Software/Modeling/QM/

http://zeus.polsl.gliwice.pl/~nikodem/linux4chemistry.html

http://www.nanohub.purdue.edu/

http://www.kintech.ru/

http://www.AtomicScaleDesign.Net

http://www.chemkin.com

http://www.silvaco.com

http://www.avanticorp.com

http://www.ise.ch

http://www.iue.tuwien.ac.at/software/

There are two established software libraries for quantum chemistry and computational physics:

Quantum Chemistry Program Exchange

http://qcpe.chem.indiana.edu/

Computer Physics Communications

http://cpc.cs.qub.ac.uk/cpc/