Open Daily: 10am - 10pm | Alley door pickup 10am - 7pm 3038 Hennepin Ave Minneapolis, MN
612-822-4611

  • Open Daily: 10am - 10pm
    Alley-side Pickup: 10am - 7pm

    3038 Hennepin Ave Minneapolis, MN
    612-822-4611

Open Daily: 10am - 10pm | Alley-side Pickup: 10am - 7pm
3038 Hennepin Ave Minneapolis, MN
612-822-4611
Density Functional Theory: Current Trends and Applications Volume 25

Density Functional Theory: Current Trends and Applications Volume 25

Kuznetsov, Aleksey E.

Paperback

Series: Theoretical and Computational Chemistry, Book 25

Chemistry

Currently unavailable to order

ISBN10: 0443189773
ISBN13: 9780443189777
Publisher: Elsevier
Published: Oct 28 2025
Pages: 434
Language: English

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.

Also in

Chemistry

View All