Density functional-based tight binding

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F25%3A00638739" target="_blank" >RIV/68378271:_____/25:00638739 - isvavai.cz</a>

Alternative codes found

RIV/61989100:27740/25:10258722

Result on the web

<a href="http://dx.doi.org/10.1016/B978-0-443-18977-7.00015-9" target="_blank" >http://dx.doi.org/10.1016/B978-0-443-18977-7.00015-9</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/B978-0-443-18977-7.00015-9" target="_blank" >10.1016/B978-0-443-18977-7.00015-9</a>

Result language

angličtina

Original language name

Density functional-based tight binding

Original language description

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.

Czech name

—

Czech description

—

Type

C - Chapter in a specialist book

CEP classification

—

OECD FORD branch

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project

—

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2025

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Book/collection name

Density Functional Theory Current Trends and Applications

ISBN

978-0443189777

Number of pages of the result

72

Pages from-to

1-72

Number of pages of the book

576

Publisher name

Elsevier

Place of publication

Philadelphie

UT code for WoS chapter

—