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 stand-alone library, many changes have been introduced in Environ, making it more flexible and computationally efficient. Introduction of a double-cell formalism allows for faster ab initio DFT calculations while reparameterization of soft-sphere continuum model allows for smaller density cutoffs. Furthermore, Environ's periodic boundary conditions correction schemes have been expanded by including the AFC90 library, which allows for faster DFT calculations of partially periodic systems, such as slabs, wires, and isolated molecules. Finally, stand-alone Environ can now provide atomic and molecular descriptors, which can be used to characterize solvated interfaces, e.g. in machine learning applications. The specific details of the implementations are reviewed as well as their efficiency and some choice applications for different calculation setups and systems.
| Identifer | oai:union.ndltd.org:unt.edu/info:ark/67531/metadc2137605 |
| Date | 05 1900 |
| Creators | Medrano, Gabriel |
| Contributors | Buongiorno Nardelli, Marco B., Andreussi, Oliviero, Valsson, Omar, Wang, Yuanxi, Littler, Christopher |
| Publisher | University of North Texas |
| Source Sets | University of North Texas |
| Language | English |
| Detected Language | English |
| Type | Thesis or Dissertation |
| Format | Text |
| Rights | Public, Medrano, Gabriel, Copyright, Copyright is held by the author, unless otherwise noted. All rights Reserved. |
Page generated in 0.0022 seconds