Software Archive

Software posted here is made available to (and from) the Computational Materials Community. Some of these titles are quite old, and offered without warranty or documentation.

Software sorted by category

* indicates software project sponsored by MCC.


DataSpork 1.1 -- Basic version

  • Erik Drager (LLNL, UIUC)
  • John Shumway
  • David Ceperley(NCSA, UIUC)
Author email
Description of Software Basic Version, Java based Data Analysis Tool
Submitted 3/26/01
Download software: DataSpork_1.1_basic.tar.gz (897 kB)

DataSpork 1.1 -- Full version

  • Erik Drager (LLNL, UIUC)
  • John Shumway
  • David Ceperley(NCSA, UIUC)
Author email
Description of Software DataSpork is an analysis toolkit for performing statistical analysis of computer simulation data. Despite the wide use and increasing importance of computer simulation methods such a Monte Carlo and Molecular Dynamics in many fields of science, robust software tools for data analysis are still not available. DataSpork was designed to perform statistical analysis common to most simulations methods, as well as allow for extension to other data types and analysis tasks
Submitted 2000-10-10
Download software: DataSpork_1.1_full.tar.gz (1884 kB)

Classical/Quantum Simulation


  • Mark Dewing, NCSA
  • David Ceperley, UIUC, NSCA
Author email
Description of Software Coupled Electronic-Ionic Monte Carlo (CEIMC) conducts a classical Monte Carlo simulation of an atomic or molecular system, but the intermolecular potential is computed by a Quantum Monte Carlo (QMC) method rather than the usual empirical potential. The QMC method can be either Variational Monte Carlo (VMC) or the more accurate Diffusion Monte Carlo (DMC).
Submitted 1/1/2002
Copyright Mark Dewing, 2001
Download software: ceimc.tar.gz (94 kB)

Digital Material

Author/Affiliation James P. Sethna and Christopher R. Myers, Cornell University
Author email
Description of Software Digital Material is an extensible modeling and software infrastructure to support the representation and simulation of material structure and evolution across multiple length and time scales.
Submitted 5/30/2002
Project URL
Copyright James P. Sethna, 2002


Author/Affiliation John H. Carpenter, UIUC
Matthew C. Kuntz, Cornell University
James P. Sethna, Cornell University
Karin A. Dahmen, UIUC
Author email
Description of Software The Hysteresis program simulates the Random Field Ising Model under a variety of conditions. An arbitrary field history path may be chosen as well as an AC demagnetization. Many different noise measurements may be taken along each hysteresis curve. The program may be used interactively or through input files. It should run on most Unix platforms or systems with a C compiler and a STL implementation.
Submitted 2004-09-16
Download software: Hysteresis.tar.gz (167 kB)

Kinetic Monte-Carlo Simulation KMC

Author/Affiliation J. Ye UIUC
P. Bellon UIUC
T.A. Abinandanan Indian Inst Sci, India
Author email
Description of Software Kinetic Monte-Carlo simulations of a 3d fcc crystal under irradiation, pair exchanges at once; thermal diffusion is done by jumps of an isolated vacancy.
Submitted 2004-05-27
Download software: kmc.tar.gz (27 kB)


Author/Affiliation Jeongnim Kim, NCSA
Author email
Description of Software The aim of this documentation is to provide both a high and low level view of the structure of OHMMS, to explain how to install and usefully execute OHMMS, and to illustrate how to adapt OHMMS to support additional elements, potentials, and propagators.
Submitted 2004-08-05
Download software: ohmms-D060504.tgz (1071 kB)
Project URL[...]


Author email
Description of Software This is a quantum simulation program from the Shumway Research Group, which focuses on applications to nanoscience and technology. Path integral Monte Carlo (PIMC) simulates particles (often electrons and ions) by directly sampling the canonical partition function.
Submitted 2004-12-28
Project URL


Author/Affiliation qmcPack developers, UIUC
Author email jnkim@illinois
Description of Software Package to perform Quantum Monte Carlo simulations. A new C code is based on molecu and other QMC codes by D. Ceperley and his collaborators. The code development is led by J. Kim and the main contributors are the members of the electron structure group of Profs. Martin and Ceperley at UIUC: (alphabetic order) S. Chiesa, D. Das, K. Delaney, K. Esler and J. Vincent .
Submitted 2005-11-17
Copyright Important Notice for qmcplusplus developers and end-users:i) The original programs developed by J. Kim and her collaboratorsare distributed under UIUC/NCSA Open Source License (below).ii) Some packages/features are not available under open source license.
Project URL
Download software: qmcpp-v0.2-20051117.src.tgz (871 kB)
Related files

Classical/Quantum Simulation

The Hysteresis and Avalanches

  • James P. Sethna, Cornell University
  • Matthew C. Kuntz, Cornell University
Author email
Description of Software To model hysteresis, avalanches and noise in magnetic systems, we have developed two efficient algorithms for simulating the zero temperature random field Ising model in a variety of dimensions.
Copyright James P. Sethna, 2002
Project URL:

DFT Electronic Structure

Aces 2

Description of Software ACES II uses the coupled-cluster approach to handle electron correlations in atoms and molecules. This approach sums entire select classes of Feynman diagrams in many body theory to provide a good approximation of the correlation energy. It has been used successfully on small molecules in computing ground state electronic properties and excited states.
Project URL


Author/Affiliation Jeongnim Kim, NCSA and MCC,UIUC
Jordan Vincent, the Department of Physics, UIUC
Author email
Description of Software Package to solve Hartree-Fock equations for a spherical system using Numerov algorithm.
Submitted 2004-09-16
Disclaimer Released under UIUC open source license. Consult
Copyright Jeongnim Kim, Jordan Vincent
Download software: AtomicHF20070424.tgz (547 kB) Related files


  • A. R. Tackett (Department of Physics & Astronomy, Vanderbilt University)
  • N. A. W. Holzwarth and G. E. Matthews (Department of Physics, Wake Forest University)
Author email
Description of Software The computer program ATOMPAW generates projector and basis functions which are needed for performing electronic structure calculations within density functional theory, based on the projector augmented wave PAW method, originally developed by P. E. Blchl Phys. Rev. B 50, 17953-17979 1994. The program is applicable to materials throughout the periodic table. For each element, the user inputs the atomic number, the electronic configuration, a choice of basis functions, and an augmentation radius. The program produces an output file containing the projector and basis functions and the corresponding matrix elements in a form which can be read be the pwpaw PAW code. Additional data files are also produced which can be used to help evaluate the accuracy and efficiency of the generated functions.

The computer program PWPAW code is a plane wave implementation of Blchls PAW method for periodic systems. In addition to the self-consistent calculation of the electronic structure of a periodic solid, the program has a number of other capabilities, including structural geometry optimization and molecular dynamics simulations within the Born-Oppenheimer approximation. While the program is designed only for serial processing, some memory management routines are used for efficient matrix element evaluations.

Submitted 10/11/2002
Copyright Natalie A. W. Holzwarth 2002
Project URL:


Author/Affiliation Note: please remove the nospam from the email address when contacting the authors.
Author email
Description of Software The FPLO package is a full-potential local-orbital minimum-basis code to solve the Kohn-Sham equations on a regular lattice using the local spin density approximation (LSDA). The situation of a chemically disordered structure is covered by a CPA solver, relativistic effects can be treated in a related 4-component code, and the LSDAU formalism is implemented. Much effort has been spent to achieve a level of numerical accuracy which is comparable to advanced full-potential LAPW implementations, though the basis set is one order of magnitude smaller. This makes highly accurate full-potential calculations for elementary cells of up to 100 atoms feasible on single-CPU machines and is a good starting point for approaches beyond the LSDA.
Submitted 2004-08-11
Project URL:


Description of Software GAMESS is a program for ab initio quantum chemistry. Briefly, GAMESS can compute wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF, with CI and MP2 energy corrections available for some of these. Analytic gradients are available for these SCF functions, for automatic geometry optimization, transition state searches, or reaction path following. Computation of the energy hessian permits prediction of vibrational frequencies. A variety of molecular properties, ranging from simple dipole moments to frequency dependent hyperpolarizabilities may be computed. Many basis sets are stored internally, and together with effective core potentials, all elements up to Radon may be included in molecules. Several graphics programs are available for viewing of the final results. Many of the computational functions can be performed using direct techniques, or in parallel on appropriate hardware. A site license for GAMESS is available at no cost to both academic and industrial users. GAMESS runs on nearly all computer systems, workstations or mainframes, scalar or parallel.
Project URL


Description of Software Jaguar is an extremely fast ab initio electronic structure software package that provides chemical accuracy for realistic systems in reasonable time. Jaguar is much more accurate than semiempirical methods and is much faster than other ab initio methods. It is commercially available for unix workstations.
Project URL

Material Information and Design Laboratory

Author/Affiliation Sergej Savrasov
Author email
Description of Software Windows based software for electronic structure calculations
Submitted 2004-08-03
Disclaimer No disclaimer
Copyright No copyright
Project URL:

Munich SPR-KKR Package

Author/Affiliation HubertEbert, University of Munich
Author email
Submitted 5/24/02
Download software from:


Description of Software Octopus is a scientific program aimed at the ab initio virtual experimentation on a hopefully ever increasing range of systems types. Electrons are describe quantum-mechanically within the Density-Functional Theory (DFT), in its time-dependent form (TDDFT) when doing simulations in time. Nuclei are described classically as point particles. Electron-nucleus interaction is described within the Pseudopotential approximation.
Submitted 2007-02-05
Project URL


Author/Affiliation Jim Chelikowsky, University of Texas at Austin and University of Minnesota
Author email
Description of Software PARSEC is a computer code that solves the Kohn-Sham equations by expressing electron wave-functions directly in real space, without the use of explicit basis sets. It uses norm-conserving pseudopotentials (Troullier-Martins and other varieties). It is designed for ab initio quantum-mechanical calculations of the electronic structure of matter, within density-functional theory.
Submitted 2002-06-14
Disclaimer This codes comes with NO warranty or support.
Copyright GNU public license, included with instructions on downloading the codes.
Project URL


Author/Affiliation Lin-Wang Wang, NERSC/LBNL
Author email
Description of Software This is a parallel plane wave pseudopotential code for density functional theory electronic structure calculations. It uses distributedreciprocal space parallelization, thus suitable for large system calculations (e.g., hundreds of atoms). It is a standard MPI/Fortran90 code. It includes a norm-conserving pseudopotential generator. It can relax the atomic positions, and do LDA, LSDA, GGA calculations. It has incorporated several algorithms developed by the author for large system calculations (e.g., mask function real space nonlocalpseudopotential, Thomas-Fermi charge mixing, residual minimization scheme).
Submitted 2/21/02
Project URL
Download software from:


Description of Software Siesta (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is both a method and its computer program implementation, to perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.
Submitted 2005-07-26
Project URL
Download software from:


  • George Bertsch, University of Washington
  • KazuhiruYabana, University of Tsukuba
Author email
Description of Software Time-dependent density functional theory in the LDA approximation using real-time and real-space methods, i.e. without basis sets.
Submitted 2002-06-10
Disclaimer This code is made available in the hope that it will be useful. The sole responsibility for verifying the correctness of the results lies with the end user. User agrees to hold authors and distributors harmless for all circumstances arising from the use of this code.
Copyright Yabana and Bertsch, 2000
Download software: tddft-1.21.tar (19425 kB)


Author/Affiliation David Ceperley, UIUC, NCSA
Author email
Description of Software Path Integral Monte Carlo for Bose and Fermi systems
Submitted 2002-10-08
Copyright 2002 David Ceperley
Download software: (647 kB)

HPC Libraries


Author/Affiliation L. V. Kale, Department of Computer Science, UIUC
Author email
Description of Software Charm is an object-oriented parallel programming language, supporting many scientific/engineering applications.
Submitted 6/25/2002
Project URL



Author/Affiliation David Ceperley, UIUC and NCSA
Author email
Description of Software CLAMPS is a program which can use various simulation techniques to generate configurations derived from the Boltzmann distribution of a classical many particle system. The methods available are Molecular Dynamics (Verlet algorithm), Langevin dynamics (particles with momentum interacting with a heat bath), Metropolis Monte Carlo, Polymer Reptation and Brownian Dynamics (equivalent to smart Monte Carlo).
Submitted 2000-10-10
Disclaimer The University of Illinois Board of Trustees, the Materials Research Laboratory, the Materials Computation Center and the Author of the software are not responsible for damage that result from the use or misuse of the software downloaded by the User.The software is provided 'as is' and you use it at your own risk.No guarantees are made as to the accuracy and reliability of the software and results calculated with the software.
Download software: clamps.5.26.99.tar.gz (60 kB)


  • Dyutiman Das, UIUC
  • William Mattson, UIUC
  • Nichols A. Romero, UIUC
  • Richard M. Martin, UIUC
Author email
Description of Software TBPW is an electronic structure code primarily intended for pedagoical purposes. It is written from the ground-up in a modular style using Fortran 90. This code is composed of two distinct parts: a tightbinding (TB) and plane wave (PW). Additionally, there is a plane wave density (PWD) code which outputs the electron density on a grid.

The main characteristics of these codes are:

  • Readily provides band structure plots
  • TB implemented using a rotation matrix formalism allows the use of orbitals with arbitrary angular momentum l
  • PW implemented using the option of diagonalisation via direct-inversion

Send email to tbpw-subscribe at to subscribe to the mailing list, tbpw at

This material is based upon work supported by the NSF under Award No. 99-76550 and the DOE under Award No. DEFG-96-ER45439.

Submitted 2003-01-31
Disclaimer Developed by Electronic Structure Group, University of Illinois, Department of Physics, Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the Software), to deal with the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
  • Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimers.
  • Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimers in the documentation and/or other materials provided with the distribution.
  • Neither the names of the Electronic Structure Group, the University of Illinois, nor the names of its contributors may be used to endorse or promote products derived from this Software without specific prior written permission.
Copyright University of Illinois Open Source License. Copyright (c) 2003, University of Illinois Board of Trustees. All rights reserved. Users also agree to terms of License Agreement
Download software: TBPW1.1.tar.gz (765 kB)
Download documentation: tbpwdoc1.1.pdf


Absoft Fortran Compiler

Description of Software Fortran compilers for Intel and AMD processors under Linux.
Project URL

Portland Group Fortran and C Compilers

Description of Software The Portland group compilers are highly optimizing compilers designed for Intel processors under Linux.
Project URL

Summer School Codes

Blair Tuttle Lab

Author/Affiliation Blair Tuttle, Penn. State University, Behrend
Description of Software Electronic Structure of atoms, molecules and solids using VASP
Submitted 2/5/2002
Copyright Blair Tuttle, 2001
Download software: lab_tuttle_cms01.tar.gz (2199 kB)

Duane Johnson Lab

Author/Affiliation Duane Johnson, UIUC
Description of Software Summer School Lab: Kinetic Monte Carlo
Submitted 2/8/02
Download software: order.tar.gz (4 kB)

Eric de Sturler Lab 1

Author/Affiliation Eric de Sturler and Mike Parks, UIUC
Description of Software Iterative methods for linear, non-linear and eigenvalue problems
Submitted 2/5/2002
Copyright ©Eric de Sturler, 2001
Download software: numerical_lab1.tar.gz (1376 kB)

Eric de Sturler Lab 2

Author/Affiliation Eric de Sturler, Mike Parks (UIUC)
Description of Software Iterative methods for linear, non-linear and eigenvalue problems
Submitted 2/5/02
Copyright ©Eric de Sturler, 2001
Download software: numerical_lab2.tar.gz (5 kB)

Richard Martin Lab

Author/Affiliation Richard Martin, UIUC
Description of Software Electron bands in crystals: calculations in a plane wave basis with empirical or model potentials
Submitted 2/5/02
Copyright ©Richard Martin, 2001
Download software: martin_codes.tar.gz (975 kB)

Tim Germann Lab

Author/Affiliation Tim Germann, LANL
Description of Software Hyperdynamics Lab for Summer School
Submitted 2/7/02
Copyright Tim Germann, 2001
Download software: germann_lab_source.tar (37 kB)