Density Functional Calculations Recent Progresses of Theory and Application

• Other Authors: Yang, Gang (Editor)
• Format: Electronic Book Chapter
• Language: English
• Published: IntechOpen 2018
• Subjects: Quantum & theoretical chemistry; density functional theory, conceptual dft, dft calculations, nanoparticles, spectroscopy, molecular modeling
• Online Access: DOAB: download the publication; DOAB: description of the publication

Density functional theory (DFT) ranks as the most widely used quantum mechanical method and plays an increasingly larger role in a number of disciplines such as chemistry, physics, material, biology, and pharmacy. DFT has long been used to complement experimental investigations, while now it is also...