Software

The main software development efforts supported by MICCoM are:

Qbox:
First-principles molecular dynamics

WEST:
Many-body perturbation theory

SSAGES:
Reactive pathway identification and free energy calculation

COPSS:
Molecular dynamics spanning multiple timescales

Qbox

François Gygi

University of California Davis


WEST

Marco Govoni

University of Chicago & Argonne National Laboratory


SSAGES & COPSS

Jonathan Whitmer

University of Notre Dame

SSAGES & COPSS

Juan de Pablo

University of Chicago & Argonne National Laboratory

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.

While public versions of Qbox and WEST existed before the center was established, SSAGES and COPSS were born with MICCoM. 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.