DFTpy
=====

.. grid:: 12
   :gutter: 2
   :margin: 0 0 2 0

   .. grid-item::
      :columns: 2

      .. image:: /_static/dftpy-logo.png
         :alt: DFTpy
         :width: 96px
         :class: app-logo

   .. grid-item::
      :columns: 10

      **Python-based orbital-free DFT code** for large-scale materials simulations.
      Million-atom systems are approachable via highly efficient parallelization and algorithms
      (e.g., PME and novel OF-DFT solvers).

      .. button-link:: https://github.com/your-org/DFTpy
         :color: primary
         :outline:

         GitHub Repo

      .. button-link:: https://dftpy.rutgers.edu/
         :color: primary
         :outline:

         dftpy.rutgers.edu

.. raw:: html

   <hr class="section-divider">

.. _dftpy-what-can-you-do:

What can you do with DFTpy
--------------------------

- Run **orbital-free DFT (OF-DFT)** simulations using a **plane-wave expansion of the electron density**
- Prototype **new OF-DFT functionals**, solvers, and workflows quickly in **pure Python**
- Drive **very large systems** (million-atom scale approaches with the right kernels and decomposition)
- Use and test **Local Pseudopotentials (LPPs)** compatible with DFTpy
- Explore **time-dependent OF-DFT** and spin-unrestricted options
- Integrate with the broader **Q-MS** software set and Python’s scientific ecosystem

.. _dftpy-developers:

DFTpy developers
----------------
Feel free to contact the developers:
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

- `Xuecheng Shao <https://sites.rutgers.edu/prg/people/xuecheng-shao/>`_
- `Michele Pavanello <https://sasn.rutgers.edu/about-us/faculty-staff/michele-pavanello>`_
- `Valeria Rios Vargas <https://sites.rutgers.edu/prg/people/valeria-rios/>`_

On-line
-------
DFTpy is actively developed by the following groups:
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

- `Pavanello Research Group <http://sites.rutgers.edu/prg>`_
- `Mi and Shao groups at Jilin University <https://phy.jlu.edu.cn/>`_ 
- `Quantum MultiScale collaboration <http://www.quantum-multiscale.org/>`_


.. _dftpy-learn:

Learn about it
--------------

.. grid:: 12
   :gutter: 2
   :margin: 0 0 1.25 0

.. admonition:: External site 
   :class: note

   Official site: `dftpy.rutgers.edu <https://dftpy.rutgers.edu/>`_

.. _dftpy-contacts:

How do I find out more about DFTpy?
-----------------------------------

- `Check out the DFTpy forum <https://lists.rutgers.edu/mm3/archives/list/dftpy_forum@email.rutgers.edu/>`_
- or send an email to `dftpy_forum@email.rutgers.edu <dftpy_forum@email.rutgers.edu>`_

.. _dftpy-publications:

Publications
------------

- Shao, X., Jiang, K., Mi, W., Genova, A., & Pavanello, M. (2021). DFTpy: An efficient and object‐oriented platform for orbital‐free DFT simulations. Wiley Interdisciplinary Reviews: Computational Molecular Science, 11(1), e1482. (`https://doi.org/10.1002/wcms.1482 <https://doi.org/10.1002/wcms.1482>`_)
- Jiang, K., & Pavanello, M. (2021). Time-dependent orbital-free density functional theory: Background and Pauli kernel approximations. Physical Review B, 103(24), 245102. (`https://doi.org/10.1103/PhysRevB.103.245102 <https://doi.org/10.1103/PhysRevB.103.245102>`_)
- Jiang, K., Shao, X., & Pavanello, M. (2021). Nonlocal and nonadiabatic Pauli potential for time-dependent orbital-free density functional theory. Physical Review B, 104, 235110. (`https://doi.org/10.1103/PhysRevB.104.235110 <https://doi.org/10.1103/PhysRevB.104.235110>`_)
- Shao, X., Mi, W., & Pavanello, M. (2021). Efficient DFT Solver for Nanoscale Simulations and Beyond. The Journal of Physical Chemistry Letters, 12(17), 4134-4139. (`https://doi.org/10.1021/acs.jpclett.1c00716 <https://doi.org/10.1021/acs.jpclett.1c00716>`_)
- Shao, X., Jiang, K., Mi, W., Genova, A., & Pavanello, M. (2021). DFTpy: An efficient and object-oriented platform for orbital-free DFT simulations. Wiley Interdisciplinary Reviews: Computational Molecular Science, 11(1), e1482. (`https://doi.org/10.1002/wcms.1482 <https://doi.org/10.1002/wcms.1482>`_)

.. _dftpy-videos:

YouTube videos
--------------

`DFTpy Youtube Playlist <https://www.youtube.com/playlist?list=PLDgw3fS4ncAEVjv_dcyVEsQogdAp6LvME>`_

.. raw:: html

    <style>
      .video-grid{display:grid;gap:1rem;grid-template-columns:1fr}
      @media (min-width: 900px){.video-grid{grid-template-columns:1fr 1fr}}
      .video-grid iframe{width:100%;aspect-ratio:16/9;border:0;border-radius:12px}
    </style>

    <div class="video-grid">
      <iframe
        src="https://www.youtube.com/embed/ecmE2Ut1c4A?origin=https://quantum-embedding.org&rel=0&modestbranding=1"
        title="Rios Vargas: Orbital-Free TDDFT for Plasmonic Nanoparticles"
        loading="lazy"
        referrerpolicy="strict-origin-when-cross-origin"
        allow="accelerometer; autoplay; clipboard-write; encrypted-media; gyroscope; picture-in-picture; web-share"
        allowfullscreen>
      </iframe>

      <iframe
        src="https://www.youtube.com/embed/4ehD9NOSU7o?origin=https://quantum-embedding.org&rel=0&modestbranding=1&t=676s"
        title="Ezekiel Oyeniyi: Pseudopotentials for Orbital Free DFT"
        loading="lazy"
        referrerpolicy="strict-origin-when-cross-origin"
        allow="accelerometer; autoplay; clipboard-write; encrypted-media; gyroscope; picture-in-picture; web-share"
        allowfullscreen>
      </iframe>
    </div>