Density Functional Theory - New Perspectives and Applications - Hardcover

 
9781837688791: Density Functional Theory - New Perspectives and Applications
Hardcover
ISBN 10: 1837688796 ISBN 13: 9781837688791
Verlag: IntechOpen, 2024

Inhaltsangabe

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 methods.

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Verlag
IntechOpen
Erscheinungsdatum
2024
Sprache
Englisch
ISBN 10 
1837688796
ISBN 13 
9781837688791
Einband
Tapa dura
Anzahl der Seiten
112
Herausgeber
Haider Sajjad, Haider Adnan, Khan Salah Ud-Din
Kontakt zum Hersteller
Nicht verfügbar
Verantwortliche Person
Nicht verfügbar