Accession Number:

AD1081328

Title:

Electrostatic Mean-field and Degenerate Density Functional Perturbation Theories for Electrochemistry

Descriptive Note:

Technical Report,09 Jul 2018,08 Jul 2019

Corporate Author:

NAVAL RESEARCH LAB WASHINGTON DC WASHINGTON United States

Personal Author(s):

Report Date:

2019-09-10

Pagination or Media Count:

40.0

Abstract:

Electrochemical systems are comprised of large collections of interacting particles in a complex environment. Therefore, they can often be well described by a continuum distribution of particles interacting in the local mean field. Density functional theory, on the other hand, typically describes smaller systems of a few hundred atoms but uses an expression for the electron-electron interaction energy that behaves similarly to electrochemical mean field theory. In fact, a link exists between the perturbation theory associated with both of these methods. In this work, we develop a perturbation theory and method to solve for equilibrium distributions of electrochemical systems and extend density functional perturbation theory in electrochemically relevant ways.

Subject Categories:

  • Physical Chemistry
  • Quantum Theory and Relativity
  • Electricity and Magnetism

Distribution Statement:

APPROVED FOR PUBLIC RELEASE