Skip navigation
 

Software Archive

Contribute: Author Login | Create a login | Recommend software

Software sorted by category

* indicates software project sponsored by MCC.

Analysis

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
  • paths
    Open source path integral quantum Monte Carlo software.
  • QMCPACK
    QMC simulation code
  • SP2M
    Optimized and user friendly Fortran90 subroutines for the calculation of the Lenosky and EDIP silicon force fields. Input is the atomic positions and the lattice constants, output the total energy and forces.
  • 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
  • ADF
    The Amsterdam Density Functional software package
  • 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.
  • CIOpt
    For optimization of minimal energy conical intersections
  • FPLO
    electronics structure
  • FPLO
    Full Potential Local Orbitals
  • 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
  • MP-DFT*
    Multiple Parallel Density Functional Theory
  • Munich SPR-KKR Package
  • 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

Quantum Chemistry

  • TDDFT
    calculate the band gap of polymers

Summer School Codes