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.


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Meet the Team
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   .. grid-item-card:: MATERIALab @ Boise State
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      :link: http://www.materialab.org/
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      - Oliviero Andreussi
      - Jakob Filser
      - Denis Mulumba
      - Eric Read

   .. grid-item-card:: PRG @ Rutgers
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      :link: https://sites.rutgers.edu/prg/
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      - Michele Pavanello
      - Bhaskar Rana
      - Aniket Mandal
      - Fabrizio Silveri
      - Jessica Martinez Bernal
      - Valeria Rios Vargas

   .. grid-item-card:: Paesani Lab @ UCSD
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      :link: https://paesanigroup.ucsd.edu/
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      - Francesco Paesani
      - Xinmao Lyu
      - Ethan Bull-Vulpe
      - Xuanyu Zhu
      - Richa Rashmi
      - Henry Agnew
      - Ruihan Zhou
      - Yuehua Xie
      - Shishir Iyer

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Collaborators
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   :bdg-secondary:`Davide Ceresoli (CNR Milano)`
   :bdg-secondary:`Alexey Akimov (Buffalo)`
   :bdg-secondary:`Xuecheng Shao (Jilin)`
   :bdg-secondary:`Wenhui Mi (Jilin)`

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Explore Our Events
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   .. grid-item-card:: Schools
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   .. grid-item-card:: Hackathons
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Our Software
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   .. grid-item-card:: DFTpy
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      :link: software/dftpy
      :img-top: _static/dftpy-logo.png
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      :class-title: app-title

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

   .. grid-item-card:: Environ
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      :link: software/environ
      :img-top: _static/environ-logo.png
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      :class-title: app-title

      Library to handle environment effects via continuum embedding models

   .. grid-item-card:: eDFTpy
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      :link: software/edftpy
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      :class-title: app-title

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


   .. grid-item-card:: QEPy
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      :link: software/qepy
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      :class-title: app-title

      Quantum ESPRESSO with python

   .. grid-item-card:: MBX
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      :link: software/MBX
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      Energy and force calculator for data-driven many-body simulations

   .. grid-item-card:: QMLearn
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      :link: software/qmlearn
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      Learning one-body reduced density matrices in the AO basis



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.. toctree::
   :caption: SITE NAVIGATION
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   Home <self>
   team
   software/index
   schools/index
   hackathons/index