Density Functional Theory: Current Trends and Applications: Volume 25 - Brossura

Brossura

ISBN 10: 0443189773 ISBN 13: 9780443189777

Casa editrice: Elsevier, 2025

Riassunto

Density Functional Theory: Current Trends and Applications provides a thorough and detailed explanation and overview of this important computational quantum mechanical modelling method and its applications. The book's chapters are structured to be easier to understand and more accessible to the target audience. Split into three distinct sections, it examines foundational knowledge surrounding DFT, covering key concepts such as the Thomas-Fermi model and Hohenberg-Kohn-Sham theory, exchange-correlation functionals, the advantages and disadvantages of DFT compared to MO theory, and other methods before exploring areas of future DFT development.

The second section then examines practical methods and approaches for DFT, looking at the types of density functionals such as LSDA, GGA and meta-GGA functionals, hybrid functionals, DFTB methods, dispersion corrected functionals, Time-Dependent DFT, and the Plane-wave approach. It also looks at relations between DFT and ab initio molecular dynamics and the QM/MM approach. The final section then focuses on applications and some useful case studies of use of DFT in different areas, whilst weighing up strengths and weaknesses in such applications.

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Informazioni sull?autore

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.

Dalla quarta di copertina

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.

Dettagli dell'edizione

• Editore: Elsevier
• Data di pubblicazione: 2025
• Lingua: Inglese
• ISBN 10: 0443189773
• ISBN 13: 9780443189777
• Rilegatura: Copertina flessibile
• Numero edizione: 1
• Numero di pagine: 436
• Redattore: Kuznetsov
• Contatto del produttore: non disponibile
• Persona responsabile: LSWR Group; b.criscuolo@lswr.it; ; Via Spadolini, 7; Milano; Italia