Tutorial ES06—Simulating Electrochemical Systems from First Principles with Quantum-Espresso

Quantum-Espresso is an open-source software widely used for predicting the properties of materials from first principles [P. Giannozzi et al., J. Phys. Phys. Condens. Matter 21, 395502 (2009)].

In this tutorial, we will train participants on how to use the Quantum-Espresso software for different applications.  The focus is on the simulation of molecular species, metal electrodes and semiconductor photoelectrodes under electrochemical conditions using the self-consistent continuum solvation (SCCS) model [O. Andreussi, I. Dabo, N. Marzari, J. Chem. Phys. 136, 064102 (2012)].

URL: quantum-espresso.org; quantum-environment.org

The tutorial will follow the format adopted in previous Quantum-Espresso workshops. It will contain brief overviews of the theory being the codes, followed by tutorials and hands-on activities. The morning session will cover Fundamentals of Density-Functional Theory and the afternoon session will cover Quantum Chemistry in Continuum Environments.

8:30 am—Overview of Density-Functional Theory
Ismaila Dabo, The Pennsylvania State University

The first lecture will cover the basic concepts behind DFT simulations using a plane-waves basis set and pseudo-potentials to treat core electrons. The main flavors of DFT, their advantages and their limitations for the study of molecular species, bulk metals and semiconductors, interfaces and heterogenous systems will be reviewed.

9:45 am—BREAK

10:15 am—Hands-On: Equilibrium Structure Calculations
Ismaila Dabo, The Pennsylvania State University

The core functionalities of the PWscf code of the open-source Quantum-Espresso package will be explored: self-consistent electronic structure calculations, geometry and cell optimizations and simple ab initio molecular dynamics simulations will be performed. An overview of input and output files and post-processing of the simulation results will be provided.

1:30 pm—Overview of Implicit Solvation
Oliviero Andreussi, University of North Texas

Continuum embedding models in condensed-matter simulations will be reviewed, focusing on the recently developed self-consistent continuum solvation (SCCS) and the soft-sphere continuum solvation (SSCS) models. Models to treat metal and semiconductor electrified interfaces will be reviewed.

2:45 pm—BREAK

3:15 pm—Hands-On: Quantum-Continuum Solvation
Oliviero Andreussi, University of North Texas

The core features of the Environ plugin to the PWscf code will be explored, including SCCS and SSCS simulations with default and non-default parameters. A comprehensive overview of input and output files, as well as post-processing and visualization of the simulation results, will be presented.  Simulations of electrified interfaces and advanced continuum interfaces will also be included.