UID:
almafu_9959327729002883
Umfang:
1 online resource (xii, 238 pages) :
,
illustrations
ISBN:
9780470447710
,
0470447710
,
9780470447703
,
0470447702
,
128213728X
,
9781282137288
Inhalt:
"Demonstrates how anyone in math, science, and engineering can master DFT calculations. Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone with a background in chemistry, physics, engineering, or mathematics. The authors show how the widespread availability of powerful DFT codes makes it possible for students and researchers to apply this important computational technique to a broad range of fundamental and applied problems"--Provided by publisher.
Anmerkung:
What Is Density Functional Theory? -- DFT Calculations for Simple Solids -- Nuts and Bolts of DFT Calculations -- DFT Calculations for Surfaces of Solids -- DFT Calculations of Vibrational Frequencies -- Calculating Rates of Chemical Processes Using Transition State Theory -- Equilibrium Phase Diagrams from Ab Initio Thermodynamics -- Electronic Structure and Magnetic Properties -- Ab Initio Molecular Dynamics -- Accuracy and Methods beyond "Standard" Calculations.
Weitere Ausg.:
Print version: Sholl, David S. Density functional theory. Hoboken, N.J. : Wiley, ©2009 ISBN 9780470373170
Sprache:
Englisch
Fachgebiete:
Chemie/Pharmazie
,
Physik
Schlagwort(e):
Electronic books.
;
Electronic books.
;
Electronic books.
DOI:
10.1002/9780470447710
URL:
https://onlinelibrary.wiley.com/doi/book/10.1002/9780470447710
URL:
Volltext
(URL des Erstveröffentlichers)
URL:
https://onlinelibrary.wiley.com/doi/book/10.1002/9780470447710
URL:
Volltext
(URL des Erstveröffentlichers)
URL:
https://onlinelibrary.wiley.com/doi/book/10.1002/9780470447710
URL:
Volltext
(URL des Erstveröffentlichers)
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