Density Functional Theory: Fundamental Theory, Key Methods, and Applications (Theoretical and Computational Chemistry)

Density Functional Theory: Current Trends and Applications first examines the foundational knowledge surrounding DFT, examining some of its key concepts, such as the Thomas–Fermi model and the Hohenberg–Kohn–Sham theory; looking at the wealth of exchange–correlation functionals; and the advantages and disadvantages of DFT compared to the MO (molecular orbital ) theory and other methods, before exploring the areas of future DFT development. The second section then examines the practical methods and approaches for DFT, looking at the types of density functionals, such as LSDA (local spin-density approximation), GGA (generalized gradient approximation), and meta-GGA functionals; hybrid functionals; DFTB (density functional tight binding) methods; dispersion-corrected functionals; time-dependent DFT; and the plane-wave approach. It also looks at the relationships between DFT and ab initio molecular dynamics and the QM/MM (quantum mechanics/molecular mechanics) approach.

This book is designed for graduate- and postgraduate-level students and postdoctoral researchers principally studying computational and physical chemistry, who want to obtain an up-to-date overview and understanding of density functional and its applications.

• Provides a thorough and detailed explanation and overview of an important computational quantum mechanical modeling approach and its applications in chemistry
• Incorporates case studies of the practical applications of DFT and objectively weighs up its advantages and disadvantages and the recent and future potential advances
• Up to date volume focused more heavily on the chemistry applications of DFT than most existing available literature

Aleksey E. Kuznetsov has been working at the Universidad Técnica Federico Santa Maria, Santiago, Chile, since 2019, where he is currently an Assistant Professor. His research focuses on the computational design of the various complexes of porphyrins, including core-modified porphyrins, with nanoparticles, fullerenes, and graphenes, as well as on the computational studies of metal-organic frameworks (MOFs) and Ru-containing complexes with pharmacological applications.