Constrained Density Functional Theory: A Potential-Based Self-Consistency Approach

[Image: see text] Chemical reactions, charge transfer reactions, and magnetic materials are notoriously difficult to describe within Kohn–Sham density functional theory, which is strictly a ground-state technique. However, over the last few decades, an approximate method known as constrained density...

Descripción completa

Detalles Bibliográficos
Autores principales: Gonze, Xavier, Seddon, Benjamin, Elliott, James A., Tantardini, Christian, Shapeev, Alexander V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9558378/
https://www.ncbi.nlm.nih.gov/pubmed/36099643
http://dx.doi.org/10.1021/acs.jctc.2c00673

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9558378/
https://www.ncbi.nlm.nih.gov/pubmed/36099643
http://dx.doi.org/10.1021/acs.jctc.2c00673

Ejemplares similares