Software

Qbox:
First-principles molecular dynamics

WEST:
Many-body perturbation theory

SSAGES:
Reactive pathway identification and free energy calculation

COPSS:
Molecular dynamics spanning multiple timescales

  • WEST

     performs large-scale many-body perturbation theory calculations providing electronic and optical spectroscopic characterization of complex materials.

  • Qbox

     is a first principles molecular dynamics (MD) code using Density Functional Theory (DFT) and hybrid-DFT. In addition to the simulation of thermodynamic and structural properties of materials, Qbox allows for the calculations of vibrational spectra, ionic conductivity and heat transport coefficients.

  • SSAGES

     provides a comprehensive suite of advanced methods for phase space sampling organized into a unified framework that can be used as a wrapper for quantum and classical MD and Monte Carlo (MC) engines.

  • COPSS

     provides a suite of sophisticated techniques to couple continuum and particle-based simulations for neutral, charged, and polarizable particles interacting in a dielectric and hydrodynamic continuum.

  • WEST

     and

    Qbox

     are coupled in client-server mode

  • SSAGES

     and

    Qbox

     are coupled in client-server mode

MICCoM is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences