The Center is developing methods and delivering and maintaining codes to carry out electronic structure calculations based on Density Functional Theory (DFT) and first principles molecular dynamics (FPMD) - the Qbox code, and to compute excited state electronic properties within many body perturbation theory (MBPT) - the WEST code; software to compute transport coefficients from first principles, integrated with FPMD is being built using Qbox & WEST as bases. These transport coefficients serve as inputs to continuum-particle codes (COPSS) that will predict the effect of applied fields on a material’s structure and performance.

Within a client-server strategy, work is in progress to couple quantum (Qbox) and classical Molecular Dynamics (MD), and Monte Carlo (MC) codes (LAMMPS and HOOMD-blue) through a suite of advanced generalized-ensemble sampling techniques (SSAGES), which will in turn operate in tandem with continuum codes. This integrated approach will enable simulations of assembly processes of nano- or meso-building blocks of arbitrary shapes, with designer electronic properties; it will also enable ab initio based calculations of the free energy of complex materials, both at equilibrium and far from equilibrium.

More about interoperability of the codes

Marco Govoni

University of Chicago & Argonne National Laboratory