000 | 03382pam a2200289 a 4500 | ||
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003 | UkOxU | ||
005 | 20180501130413.0 | ||
008 | 000403s2000 gw a b 001 0 eng d | ||
020 | _a3527303723 | ||
020 | _a9783527303724 | ||
041 | _aEnglish | ||
082 |
_a541.28 _bKOC |
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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. |
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650 | 0 | _aDensity functionals. | |
650 | 0 | _aQuantum chemistry | |
650 | 0 | _aElectronic structure. | |
700 | 1 | _aHolthausen, Max C. | |
942 |
_2ddc _cBOOKS |
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504 | _aIncludes bibliographical references and index. | ||
650 | 0 | _xMathematics. | |
999 |
_c24764 _d24764 |