Density functional-based tight binding

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/61989100:27740/25:10258722

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Density functional-based tight binding

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Density functional-based tight binding

Popis výsledku anglicky

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.

Druh

C - Kapitola v odborné knize

CEP obor

—

OECD FORD obor

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

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

Kód důvěrnosti údajů

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

Název knihy nebo sborníku

Density Functional Theory Current Trends and Applications

ISBN

978-0443189777

Počet stran výsledku

72

Strana od-do

1-72

Počet stran knihy

576

Název nakladatele

Elsevier

Místo vydání

Philadelphie

Kód UT WoS kapitoly

—