000			02308cam a2200385 a 4500
999			_c4011 _d4011
001			15434796
003			NG-AbAUS
005			20230307093525.0
008			080902s2009 njua b 001 0 eng
010			_a 2008038603
020			_a9780470373170 (cloth)
020			_a0470373172 (cloth)
035			_a(OCoLC)ocn245025462
040			_aDLC _beng _cDLC _dBTCTA _dYDXCP _dOSU _dCDX _dC#P _dBWX _dHEBIS _dDEBBG _dUWW _dOCL _dEUM _dOCL _dDLC
050	0	0	_aQC20.7.D43 _bS55 2009
082	0	0	_a530.14/4 _222
084			_aUL 2000 _2rvk
084			_aVE 5650 _2rvk
100	1		_aSholl, David S. _9461
245	1	0	_aDensity functional theory : _ba practical introduction / _cDavid S. Sholl, Janice A. Steckel.
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. _9462
650		0	_aMathematical physics. _9212
650		0	_aQuantum chemistry. _9463
700	1		_aSteckel, Janice A. _9464
856	4	1	_3Table of contents only _uhttp://www.loc.gov/catdir/toc/ecip0827/2008038603.html
856	4	1	_3Table of contents _uhttp://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&doc_number=017557515&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA
906			_a7 _bcbc _corignew _d1 _eecip _f20 _gy-gencatlg
942			_2ddc _cBK
955			_ajp00 2008-09-02 _ijp18 2008-09-02 _aaa07 2008-09-02 _axe11 2010-05-04 1 copy rec'd., to CIP ver. _axh00 2010-05-06 to USPL/STM