Software sorted by category

* indicates software project sponsored by MCC.

Analysis

• DataSpork 1.1 -- Basic version
  Basic Version, Java based Data Analysis Tool
• DataSpork 1.1 -- Full version*
  analysis toolkit for performing statistical analysis of computer simulation data

Classical/Quantum Simulation

• CEIMC*
  Coupled Electronic-Ionic Monte Carlo
• Digital Material
  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.
• Hysteresis
  Random Field Ising Model simulator
• Kinetic Monte-Carlo Simulation KMC
  Kinetic Monte-Carlo Simulation (KMC) with irradiation
• OHMMS
  OHMMS is an object-oriented framework for Multiscale Materials Simulation
• pi
  Open source path integral quantum Monte Carlo software.
• qmcPack
  QMC simulation code
• The Hysteresis and Avalanches
  To model hysteresis, avalanches and noise in magnetic systems

DFT Electronic Structure

• Aces 2
  A series of programs for performing ab initio calculations
• AtomicHF
  Hartree-Fock code for spherically symmetric systems
• ATOMPAW/PWPAW
  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.
• FPLO-4
  Full-potential local-orbital scheme (FPLO) is designed to solve the Kohn-Sham-equations on regular lattices in a most efficient and accurate way
• GAMESS
  A program for performing ab initio quantum chemistry
• Jaguar
  An extremely fast ab initio electronic structure software package.
• Material Information and Design Laboratory
  Windows based software for electronic structure calculations
• Munich SPR-KKR Package
  
• octopus
  Time-dependent density functional theory code
• PARSEC
  Pseudopotential Algorithm for Real-Space Electronic Calculations.
• Petot
  Petot is a parallel plane wave pseudopotential program for atomistic total energy calculation based on density functional theory
• SIESTA
  Density functional theory
• TDDFT
  Time-dependent density functional theory
• UPI*
  Path Integral Monte Carlo for Bose and Fermi systems

HPC Libraries

• Charm*
  Object-oriented parallel programming language, supporting many scientific/engineering applications

Instructional

• CLAMPS*
  Classical Many-Particle Simulator
• TBPW
  An electronic structure code primarily intended for pedagoical purposes

Other

• Absoft Fortran Compiler
  Fortran compilers for Intel and AMD processors under Linux.
• Portland Group Fortran and C Compilers
  The Portland group compilers are highly optimizing compilers designed for Intel processors under Linux.

Summer School Codes

• Blair Tuttle Lab*
  Electronic Structure of atoms, molecules and solids using VASP
• Duane Johnson Lab*
  Summer School Lab: Kinetic Monte Carlo
• Eric de Sturler Lab 1*
  Iterative methods for linear, non-linear and eigenvalue problems
• Eric de Sturler Lab 2*
  Iterative methods for linear, non-linear and eigenvalue problems
• Richard Martin Lab*
  Electron bands in crystals: calculations in a plane wave basis with empirical or model potentials
• Tim Germann Lab*
  Hyperdynamics Lab for Summer School