Extending the Capabilities of Continuum Embeddings in First-Principle Simulations of Materials
Description:
In recent years, continuum models of solvation have had exceptional success in materials simulations as well as condensed matter physics. They can easily capture the effects of disordered systems, such as neutral liquids or electrolytes solutions, on material interfaces without the need for expensive statistical sampling. The Environ library (www.quantum-environ.org) implements different continuum models and correction schemes, which is the focus of this presentation. Recently refactored into a…
more
This item is restricted from view until June 1, 2024.
Date:
May 2023
Creator:
Medrano, Gabriel
Partner:
UNT Libraries