Density Functional Calculations Recent Progresses of Theory and Application

• Andere auteurs: Yang, Gang (Redacteur)
• Formaat: Elektronisch Hoofdstuk
• Taal: Engels
• Gepubliceerd in: IntechOpen 2018
• Onderwerpen: Quantum & theoretical chemistry; density functional theory, conceptual dft, dft calculations, nanoparticles, spectroscopy, molecular modeling
• Online toegang: 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...