Density Functional Theory

• Outros autores: Glossman-Mitnik, Daniel (Editor)
• Formato: Electrónico Capítulo de libro
• Idioma: inglés
• Publicado: IntechOpen 2019
• Subjects: Condensed matter physics (liquid state & solid state physics); dft, catalysis, electrochemistry, semiconductor, electrocatalysis, oxides
• Acceso en liña: DOAB: download the publication; DOAB: description of the publication

Density Functional Theory (or DFT for short) is a potent methodology useful for calculating and understanding the molecular and electronic structure of atoms, molecules, clusters, and solids. Its use relies not only in the ability to calculate the molecular properties of the species of interest but...