Electrostatic Mean-field and Degenerate Density Functional Perturbation Theories for Electrochemistry
Technical Report,09 Jul 2018,08 Jul 2019
NAVAL RESEARCH LAB WASHINGTON DC WASHINGTON United States
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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.
- Physical Chemistry
- Quantum Theory and Relativity
- Electricity and Magnetism