Environ¶

Environ is a computational library aimed at introducing environment effects into atomistic first-principles simulations, in particular for applications in surface science and materials design.

A hierarchical, multi-scale, strategy is at the base of the different methods implemented: while the atomistic and electronic details of the system of interest are fully preserved, the degrees of freedom of the surrounding environment (being it a liquid solution of a more complex embedding) are treated using simplified approaches. By reducing the number of degrees of freedom and by exploiting intrinsic or faster statistical averaging, the implemented methods allow the systematic un-expensive study of large systems.

homepage: http://www.quantum-environ.org/

Available installations¶