Density Functional Theory : New Perspectives and Applications

Mitwirkende(r):

Resource type: Ressourcentyp: Buch (Online)Buch (Online)Sprache: Nicht definiert Verlag: [Erscheinungsort nicht ermittelbar] : IntechOpen, 2024Beschreibung: 1 Online-Ressource (112 p.)ISBN:

9781837688807
9781837688791
9781837688814

Schlagwörter:

Condensed matter physics (liquid state and solid state physics)

DDC-Klassifikation:

541.28 23/eng/20230216

Online-Ressourcen:

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Zusammenfassung: This book presents a comprehensive overview of density functional theory (DFT), from its basics to its practical application and implementation. It also discusses the breakthroughs in the field and the complete integration of physical and chemical aspects. It examines both orbital and time-dependent functions along with their variations according to semiquantitative analysis. The book also discusses analytical and computational techniques and principles, considering the classical and quantum approaches. Also covered are important topics such as HOMO (highest occupied molecular orbital), LUMO (lowest unoccupied molecular orbital), MEP (minimum energy paths), KS-DFT (Kohn-Sham density functional theory), UHFD (Unrestricted Hartree-Fock-Dirac), and Gaussian methodsPPN: PPN: 1885762550Package identifier: Produktsigel: ZDB-94-OAB

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Open Access. Unrestricted online access star

Namensnennung 3.0 Unported CC BY 3.0 cc:

https://creativecommons.org/licenses/by/3.0/

English