Software

Q-MS teams develop software for first principles multiscale modeling based on continuum embedding and density embedding. The main code bases are :

Code

What it does

DFTpy

DFTpy is an orbital-free Density Functional Theory code based on a plane-wave expansion of the electron density entirely coded in Python.

Environ

A module to handle environment effects in first-principles condensed-matter simulations

eDFTpy

eDFTpy combines Kohn–Sham DFT and orbital-free DFT in an embedding framework that distills the best of both worlds.

QEpy

QEpy turns Quantum ESPRESSO (QE) into a Python DFT engine for nonstandard workflows.

MBX

MBX is a C++ library that provides an interface for molecular dynamics (MD) drivers, such as LAMMPS and i-PI, to perform classical and path-integral molecular dynamics simulations using data-driven many-body potential energy functions (PEFs)

QMLearn

Quantum Machine Learning by learning one-body reduced density matrices in the AO basis.