ENVIRON
=======

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      **Environment-aware multiscale embedding for first-principles simulations.**
      Environ introduces continuum and multi-physics environment effects into
      atomistic DFT calculations for surface science and materials design.

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         GitHub Repo

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         GitLab (Source Code)

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.. _environ-about:

What is Environ?
----------------

Environ is a computational library designed to introduce **environment effects
into atomistic first-principles simulations**, with applications in **surface science**  
and **materials design**.  
Its **hierarchical multi-scale strategy** preserves the full electronic detail of the
system while treating the surrounding environment using **simplified but
physically grounded models**.  
This significantly reduces the effective degrees of freedom and enables  
**large-system, low-cost simulations**.  

Environ implements:

- **Continuum dielectric solvation models**
- **Cavitation, pressure, and surface-tension effects**
- **Electrostatic corrections for periodic-boundary artifacts**
- **Charged interfaces & electrolyte models** (Helmholtz layer, LPB, GCS, full PB)
- **Confining potentials for anions & constrained molecules**
- **Soft-sphere & solvent-aware solvation boundaries**
- **SCCS / SSCS solvation schemes** for neutral and charged molecules

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

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   Official site: `Environ <http://www.quantum-environ.org/>`_

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Download
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All official Environ releases are available on `GitHub <https://github.com/environ-developers/Environ/releases>`_ and `GitLab <https://gitlab.com/olivieroandreussi/Environ>`_.  
The newest version is typically compatible with recent **Quantum ESPRESSO** releases (v7+). 
Older QE versions may require earlier Environ branches.  

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.. _environ-team:

Team
----

Environ is developed by an international team of researchers across:

- Boise State University  
- Netherlands eScience Center  
- Pennsylvania State University  
- EPFL  
- Amdocs Inc.  
- University of North Texas  
- Sandia National Laboratories  
- Rutgers University–Newark  

Full developer and collaborator list appears on the `Team <http://quantum-environ.org/team.html>`_ page.

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.. _environ-support:

Support
-------

If you have questions about installation or usage:

- Read the `FAQ <http://www.quantum-environ.org/faqs.html>`_
- Consult the `user documentation <https://environ.readthedocs.io/en/latest/>`_
- Try the **tutorial notebooks** on `GitHub <https://github.com/Quantum-MultiScale-Template/Environ-Tutorials>`_
- Post in the `Google Group <https://groups.google.com/forum/?hl=en#!forum/quantum-environ-users>`_, where developers respond quickly

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.. _environ-references:

References
----------

If you use Environ, please cite:

[1] O. Andreussi, I. Dabo, and N. Marzari,
    *Revised self-consistent continuum solvation in electronic structure calculations*,
    J. Chem. Phys. **136**, 064102 (2012).
    `doi:10.1063/1.3676407 <https://doi.org/10.1063/1.3676407>`_

[2] P. Giannozzi, O. Andreussi, et al.,
    *Advanced capabilities for materials modelling with QUANTUM ESPRESSO*,
    J. Phys.: Condens. Matter **29**, 465901 (2017).
    `doi:10.1088/1361-648X/aa8f79 <https://doi.org/10.1088/1361-648X/aa8f79>`_