Quantum Multiscale (Q-MS)

An NSF Center for First-Principles Multiscale Software

Quantum Multiscale (Q-MS) develops sustainable multiscale modeling software built on quantum mechanics.

Meet the Team

MATERIALab @ Boise State

  • Oliviero Andreussi

  • Jakob Filser

  • Denis Mulumba

  • Eric Read

http://www.materialab.org/
PRG @ Rutgers

  • Michele Pavanello

  • Bhaskar Rana

  • Aniket Mandal

  • Fabrizio Silveri

  • Jessica Martinez Bernal

  • Valeria Rios Vargas

https://sites.rutgers.edu/prg/
Paesani Lab @ UCSD

  • Francesco Paesani

  • Xinmao Lyu

  • Ethan Bull-Vulpe

  • Xuanyu Zhu

  • Richa Rashmi

  • Henry Agnew

  • Ruihan Zhou

  • Yuehua Xie

  • Shishir Iyer

https://paesanigroup.ucsd.edu/

Collaborators

Davide Ceresoli (CNR Milano) Alexey Akimov (Buffalo) Xuecheng Shao (Jilin) Wenhui Mi (Jilin)

Explore Our Events

Schools
Schools
Hackathons
Hackathons

Our Software

DFTpy

Python code for orbital-free DFT with efficient parallelization for million-atom systems

DFTpy
Environ

Library to handle environment effects via continuum embedding models

ENVIRON
eDFTpy

Python code for embedding simulations with any KS solver, supporting ab-initio dynamics (ASE) and OF-DFT subsystems (DFTpy)

eDFTpy
QEPy

Quantum ESPRESSO with python

QEpy
MBX

Energy and force calculator for data-driven many-body simulations

MBX
QMLearn

Learning one-body reduced density matrices in the AO basis

QMLearn