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