000			03382pam a2200289 a 4500
003			UkOxU
005			20180501130413.0
008			000403s2000 gw a b 001 0 eng d
020			_a3527303723
020			_a9783527303724
041			_aEnglish
082			_a541.28 _bKOC
100	1		_aKoch, Wolfram.
245	1	2	_aA chemist's guide to density functional theory / _cWolfram Koch, Max C. Holthausen.
250			_a2nd.ed.
260			_aWeinheim ; _aChichester : _bWiley-VCH, _cc2000.
300			_axiii, 294 p. _bill. ; _c24 cm.
500			_aPrevious ed.: 2000.
505			_tElementary Quantum Chemistry -- _tThe Schrodinger Equation -- _tThe Variational Principle -- _tThe Hartree-Fock Approximation -- _tThe Restricted and Unrestricted Hartree-Fock Models -- _tElectron Correlation -- _tElectron Density and Hole Functions -- _tThe Electron Density -- _tThe Pair Density -- _tFermi and Coulomb Holes -- _tThe Fermi Hole -- _tThe Coulomb Hole -- _tThe Electron Density as Basic Variable: Early Attempts -- _tDoes it Make Sense? -- _tThe Thomas-Fermi Model -- _tSlater's Approximation of Hartree-Fock Exchange -- _tThe Hohenberg-Kohn Theorems -- _tThe First Hohenberg-Kohn Theorem: Proof of Existence -- _tThe Second Hohenberg-Kohn Theorem: Variational Principle -- _tThe Constrained-Search Approach -- _tDo We Know the Ground State Wave Function in Density _tFunctional Theory? -- _tThe Kohn-Sham Approach -- _tOrbitals and the Non-Interacting Reference System -- _tOrbitals and the Non-Interacting Reference System -- _tThe Kohn-Sham Equations -- _tThe Kohn-Sham Potential is Local -- _tThe Exchange-Correlation Energy in the Kohn-Sham and _tHartree-Fock Schemes -- _tDo the Kohn-Sham Orbitals Mean Anything? -- _tIs the Kohn-Sham Approach a Single Determinant Method? -- _tThe Unrestricted Kohn-Sham Formalism -- _tOn Degeneracy, Ensembles and other Oddities -- _tExcited States and the Multiplet Problem -- _tThe Quest for Approximate Exchange-Correlation Functionals -- _tIs There a Systematic Strategy? -- _tThe Adiabatic Connection -- _tFrom Holes to Functionals -- _tThe Local Density and Local Spin-Density Approximations -- _tThe Generalized Gradient Approximation -- _tHybrid Functionals -- _tSelf-Interaction.
650		0	_aDensity functionals.
650		0	_aQuantum chemistry
650		0	_aElectronic structure.
700	1		_aHolthausen, Max C.
942			_2ddc _cBOOKS
504			_aIncludes bibliographical references and index.
650		0	_xMathematics.
999			_c24764 _d24764