ENVIRON

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.

GitHub Repo

GitLab (Source Code)

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

Learn about it

External site

Official site: Environ

Download

All official Environ releases are available on GitHub and GitLab. The newest version is typically compatible with recent Quantum ESPRESSO releases (v7+). Older QE versions may require earlier Environ branches.

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 page.

Support

If you have questions about installation or usage:

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

[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