Density functional theory : a practical introduction / David S. Sholl and Jan Stecket

By:

Sholl, David S

Contributor(s):

Steckel, Janice A

Material type: Text

TextPublication details: Hoboken, N.J. : Wiley, c2009Description: xii, 238 p. : ill. ; 25 cmISBN:

0470373172
9780470373170

Subject(s):

Contents:

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

Summary: This work provides a brief, readable introduction to the key concepts and practical applications of DFT, at a level suitable for individuals who have never performed DFT calculations before. It includes worked examples and problems sets which will test the reader’s ability to apply what they’ve learned

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Holdings ( 2 )
Title notes ( 3 )

Holdings
Item type	Current library	Call number	Copy number	Status	Notes	Date due	Barcode
Open Shelf	UMPLIB GAMBANG	QC20.7 .D43 S56 2009 (Browse shelf(Opens below))	1	Available			0000050433
Open Shelf	UMPLIB GAMBANG	QC20.7 .D43 S56 2009 (Browse shelf(Opens below))	2	Available	C.2		0000050837

Includes bibliographical references and index

This work provides a brief, readable introduction to the key concepts and practical applications of DFT, at a level suitable for individuals who have never performed DFT calculations before. It includes worked examples and problems sets which will test the reader’s ability to apply what they’ve learned