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008			090904t2009 njuda 001 0 eng d
020			_a0470373172
020			_a9780470373170
039		9	_a201107132350 _bVLOAD _c201010141625 _djamie _c201010071249 _dFida _c200909040958 _dshikin _y200909040958 _zshikin
040			_aUMP
090			_aQC20.7 .D43 S56 2009
100	1		_aSholl, David S.
245	1	0	_aDensity functional theory : _ba practical introduction / _cDavid S. Sholl and Jan Stecket
260			_aHoboken, N.J. : _bWiley, _cc2009
300			_axii, 238 p. : _bill. ; _c25 cm.
504			_aIncludes bibliographical references and index
505	0		_aWhat 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
520	8		_aThis 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
650		0	_aDensity functionals
650		0	_aMathematical physics
650		0	_aQuantum chemistry
700	1		_aSteckel, Janice A.
999			_aVIRTUA40 _c59051 _d59057
999			_aVTLSSORT0080*0200*0201*0400*0900*1000*2450*2600*3000*5040*5050*5200*6500*6501*6502*7000*9991