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

  • Thiago da Silva

  • Denis Mulumba

  • Bourgeois Gadjagboui

  • Eric Read

  • Gabriel Medrano (@ UNT)

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

  • Michele Pavanello

  • Xuecheng Shao

  • Xin Chen

  • Pablo Ramos

  • Alina Urmebkova

  • Jessica Martinez

  • Valeria Rios Vargas

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

  • Francesco Paesani

  • Saswata Dasgupta

  • Etienne Palos

  • Suman Saha

https://paesanigroup.ucsd.edu/

Collaborators

Davide Ceresoli (CNR Milano) Andrew Baczewski (Sandia) Ismaila Dabo (Penn State) Quinn Campbell (Sandia)

Explore Our Events

Schools
Schools
Hackathons
Hackathons

Our Software

QMultiPy

Unified interface connecting DFTpy, QEpy, and eDFTpy for quantum simulations—run MD or time-dependent calculations across frameworks

QMultiPy
DFTpy

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

DFTpy
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
QMLearn

Learning one-body reduced density matrices in the AO basis

QMLearn
Pseudopotentials

Transferable local pseudopotentials for OF-DFT and KS-DFT

Pseudopotentials