ESM-RISM

First-principles method that combines ESM and RISM to treat solvation effects such as at electrode-electrolyte interfaces (implemented in Quantum ESPRESSO)

Electronic structure (solid state physics)GPL-2.0-or-later

Overview

3D-RISM/ESM-RISM is a hybrid simulation method that combines ESM and the reference interaction site model (RISM). In the ESM-RISM calculation, you can calculate the solvation effect at the electrode-electrolyte interface and of isolated atom/ion in solution.

Typical use cases

Compute electronic states at electrode-electrolyte interfaces and of ions in solution

Quick Start

📖 Documentation

Richness

This software is listed by hand without repository data, so its docs / examples / tests are not assessed automatically. See the official website.

Information

Primary language: —
License: GPL-2.0-or-later
Provider: Listed by hand (no repository data)
DOI: 10.1103/PhysRevB.96.115429
Documentation: https://www2.ccs.tsukuba.ac.jp/public/otani/programs.html

Citation

S. Nishihara and M. Otani, Phys. Rev. B 96, 115429 (2017).

DOI: 10.1103/PhysRevB.96.115429

Contact / Contribution

No contact information registered.