Density Functional Theory

• Other Authors: Glossman-Mitnik, Daniel (Editor)
• Format: Electronic Book Chapter
• Language: English
• Published: IntechOpen 2019
• Subjects: Condensed matter physics (liquid state & solid state physics); dft, catalysis, electrochemistry, semiconductor, electrocatalysis, oxides
• Online Access: 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...