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First-principles multiscale software

Quantum Multiscale (Q-MS) develops sustainable multiscale modeling software grounded in rigorous quantum mechanics and data-driven approaches: from orbital-free DFT and continuum models to many-body potentials.

First principles

Our methods are based on rigorous grounds, either the Hohenberg and Kohn theorems or systematically improvable quantum chemistry.

Data driven methods

Machine-learned potentials and electronic structures push the frontier of ML methods in the physical sciences.

Sustainable software

Open, well-documented, interoperable tools sustained by a community of schools, hackathons, and tutorials.

Our People

Meet the team

Four research groups collaborate on the Q-MS software ecosystem.

MATERIALab

Boise State ↗
  • Oliviero Andreussi
  • Jakob Filser
  • Denis Mulumba
  • Eric Read

PRG

Rutgers ↗
  • Michele Pavanello
  • Bhaskar Rana
  • Aniket Mandal
  • Fabrizio Silveri
  • Jessica Martinez Bernal
  • Valeria Rios Vargas

Paesani Lab

UCSD ↗
  • Francesco Paesani
  • Xinmao Lyu
  • Ethan Bull-Vulpe
  • Xuanyu Zhu
  • Richa Rashmi
  • Henry Agnew
  • Ruihan Zhou
  • Yuehua Xie
  • Shishir Iyer

MS2 Lab

Jilin ↗
  • Xuecheng Shao
  • Wenhui Mi
  • Cheng Ma

Collaborators

Davide Ceresoli · CNR Milano Alexey Akimov · Buffalo
Open Source

Our software

DFTpy

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

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Environ

Library to handle environment effects via continuum embedding models.

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eDFTpy

Embedding simulations with any KS solver, supporting ab-initio dynamics (ASE) and OF-DFT subsystems (DFTpy).

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QEpy

Quantum ESPRESSO turned into a Python DFT engine for nonstandard workflows.

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MBX

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

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QMLearn

Learning one-body reduced density matrices in the AO basis.

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Community

Explore our events

We train the next generation of computational scientists through hands-on schools and collaborative hackathons.

Schools

Introductory lectures followed by step-by-step training on materials modeling — virtual and in person.

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Hackathons

Researchers from around the world gather every year to code new ideas in materials-science software.

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