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Results: 1-19 |
Results: 19
ONE-DETERMINANTAL PURE STATE VERSUS ENSEMBLE KOHN-SHAM SOLUTIONS IN THE CASE OF STRONG ELECTRON CORRELATION - CH2 AND C-2
Authors: SCHIPPER PRT GRITSENKO OV BAERENDS EJ
Citation: Prt. Schipper et al., ONE-DETERMINANTAL PURE STATE VERSUS ENSEMBLE KOHN-SHAM SOLUTIONS IN THE CASE OF STRONG ELECTRON CORRELATION - CH2 AND C-2, Theoretical Chemistry accounts ( Theoretical Chemistry accounts (Print)), 99(5), 1998, pp. 329-343
EFFECT OF PAULI REPULSION ON THE MOLECULAR EXCHANGE-CORRELATION KOHN-SHAM POTENTIAL - A COMPARATIVE CALCULATION OF NE-2 AND N-2
Authors: GRITSENKO OV SCHIPPER PRT BAERENDS EJ
Citation: Ov. Gritsenko et al., EFFECT OF PAULI REPULSION ON THE MOLECULAR EXCHANGE-CORRELATION KOHN-SHAM POTENTIAL - A COMPARATIVE CALCULATION OF NE-2 AND N-2, Physical review. A, 57(5), 1998, pp. 3450-3457
DENSITY-FUNCTIONAL-THEORY RESPONSE-PROPERTY CALCULATIONS WITH ACCURATE EXCHANGE-CORRELATION POTENTIALS
Authors: VANGISBERGEN SJA KOOTSTRA F SCHIPPER PRT GRITSENKO OV SNIJDERS JG BAERENDS EJ
Citation: Sja. Vangisbergen et al., DENSITY-FUNCTIONAL-THEORY RESPONSE-PROPERTY CALCULATIONS WITH ACCURATE EXCHANGE-CORRELATION POTENTIALS, Physical review. A, 57(4), 1998, pp. 2556-2571
KOHN-SHAM POTENTIALS AND EXCHANGE AND CORRELATION-ENERGY DENSITIES FROM ONE-ELECTRON AND 2-ELECTRON DENSITY-MATRICES FOR LI-2, N-2, AND F-2
Authors: SCHIPPER PRT GRITSENKO OV BAERENDS EJ
Citation: Prt. Schipper et al., KOHN-SHAM POTENTIALS AND EXCHANGE AND CORRELATION-ENERGY DENSITIES FROM ONE-ELECTRON AND 2-ELECTRON DENSITY-MATRICES FOR LI-2, N-2, AND F-2, Physical review. A, 57(3), 1998, pp. 1729-1742
GRADIENT CORRECTION TO THE EXCHANGE PAIR-CORRELATION FUNCTION OF THE WEIGHTED SPIN-DENSITY APPROXIMATION IN THE DENSITY-FUNCTIONAL FORMALISM
Authors: GRITSENKO OV CORDERO NA RUBIO A ALONSO JA
Citation: Ov. Gritsenko et al., GRADIENT CORRECTION TO THE EXCHANGE PAIR-CORRELATION FUNCTION OF THE WEIGHTED SPIN-DENSITY APPROXIMATION IN THE DENSITY-FUNCTIONAL FORMALISM, Chemical physics letters, 296(3-4), 1998, pp. 307-312
KOHN-SHAM POTENTIALS CORRESPONDING TO SLATER AND GAUSSIAN-BASIS SET DENSITIES
Authors: SCHIPPER PRT GRITSENKO OV BAERENDS EJ
Citation: Prt. Schipper et al., KOHN-SHAM POTENTIALS CORRESPONDING TO SLATER AND GAUSSIAN-BASIS SET DENSITIES, Theoretical chemistry accounts, 98(1), 1997, pp. 16-24
ELECTRON CORRELATION-EFFECTS ON THE SHAPE OF THE KOHN-SHAM MOLECULAR-ORBITAL
Authors: GRITSENKO OV BAERENDS EJ
Citation: Ov. Gritsenko et Ej. Baerends, ELECTRON CORRELATION-EFFECTS ON THE SHAPE OF THE KOHN-SHAM MOLECULAR-ORBITAL, Theoretical chemistry accounts, 96(1), 1997, pp. 44-50
A QUANTUM-CHEMICAL VIEW OF DENSITY-FUNCTIONAL THEORY
Authors: BAERENDS EJ GRITSENKO OV
Citation: Ej. Baerends et Ov. Gritsenko, A QUANTUM-CHEMICAL VIEW OF DENSITY-FUNCTIONAL THEORY, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(30), 1997, pp. 5383-5403
EXCHANGE AND CORRELATION-ENERGY IN DENSITY-FUNCTIONAL THEORY - COMPARISON OF ACCURATE DENSITY-FUNCTIONAL THEORY QUANTITIES WITH TRADITIONALHARTREE-FOCK BASED ONES AND GENERALIZED GRADIENT APPROXIMATIONS FOR THE MOLECULES LI-2, N-2, F-2
Authors: GRITSENKO OV SCHIPPER PRT BAERENDS EJ
Citation: Ov. Gritsenko et al., EXCHANGE AND CORRELATION-ENERGY IN DENSITY-FUNCTIONAL THEORY - COMPARISON OF ACCURATE DENSITY-FUNCTIONAL THEORY QUANTITIES WITH TRADITIONALHARTREE-FOCK BASED ONES AND GENERALIZED GRADIENT APPROXIMATIONS FOR THE MOLECULES LI-2, N-2, F-2, The Journal of chemical physics, 107(13), 1997, pp. 5007-5015
DIRECT APPROXIMATION OF THE LONG-RANGE AND SHORT-RANGE COMPONENTS OF THE EXCHANGE-CORRELATION KOHN-SHAM POTENTIAL
Authors: GRITSENKO OV VANLEEUWEN R BAERENDS EJ
Citation: Ov. Gritsenko et al., DIRECT APPROXIMATION OF THE LONG-RANGE AND SHORT-RANGE COMPONENTS OF THE EXCHANGE-CORRELATION KOHN-SHAM POTENTIAL, International journal of quantum chemistry, 61(2), 1997, pp. 231-243
EFFECT OF MOLECULAR DISSOCIATION ON THE EXCHANGE-CORRELATION KOHN-SHAM POTENTIAL
Authors: GRITSENKO OV BAERENDS EJ
Citation: Ov. Gritsenko et Ej. Baerends, EFFECT OF MOLECULAR DISSOCIATION ON THE EXCHANGE-CORRELATION KOHN-SHAM POTENTIAL, Physical review. A, 54(3), 1996, pp. 1957-1972
IMPROVED DENSITY-FUNCTIONAL THEORY RESULTS FOR FREQUENCY-DEPENDENT POLARIZABILITIES, BY THE USE OF AN EXCHANGE-CORRELATION POTENTIAL WITH CORRECT ASYMPTOTIC-BEHAVIOR
Authors: VANGISBERGEN SJA OSINGA VP GRITSENKO OV VANLEEUWEN R SNIJDERS JG BAERENDS EJ
Citation: Sja. Vangisbergen et al., IMPROVED DENSITY-FUNCTIONAL THEORY RESULTS FOR FREQUENCY-DEPENDENT POLARIZABILITIES, BY THE USE OF AN EXCHANGE-CORRELATION POTENTIAL WITH CORRECT ASYMPTOTIC-BEHAVIOR, The Journal of chemical physics, 105(8), 1996, pp. 3142-3151
MOLECULAR EXCHANGE-CORRELATION KOHN-SHAM POTENTIAL AND ENERGY DENSITYFROM AB-INITIO FIRST-ORDER AND 2ND-ORDER DENSITY-MATRICES - EXAMPLES FOR XH (X=LI, B, F)
Authors: GRITSENKO OV VANLEEUWEN R BAERENDS EJ
Citation: Ov. Gritsenko et al., MOLECULAR EXCHANGE-CORRELATION KOHN-SHAM POTENTIAL AND ENERGY DENSITYFROM AB-INITIO FIRST-ORDER AND 2ND-ORDER DENSITY-MATRICES - EXAMPLES FOR XH (X=LI, B, F), The Journal of chemical physics, 104(21), 1996, pp. 8535-8545
ON THE OPTIMAL MIXING OF THE EXCHANGE ENERGY AND THE ELECTRON-ELECTRON INTERACTION PART OF THE EXCHANGE-CORRELATION ENERGY
Authors: GRITSENKO OV VANLEEUWEN R BAERENDS EJ
Citation: Ov. Gritsenko et al., ON THE OPTIMAL MIXING OF THE EXCHANGE ENERGY AND THE ELECTRON-ELECTRON INTERACTION PART OF THE EXCHANGE-CORRELATION ENERGY, International journal of quantum chemistry, 60(7), 1996, pp. 163-172
MOLECULAR KOHN-SHAM EXCHANGE-CORRELATION POTENTIAL FROM THE CORRELATED AB-INITIO ELECTRON-DENSITY
Authors: GRITSENKO OV VANLEEUWEN R BAERENDS EJ
Citation: Ov. Gritsenko et al., MOLECULAR KOHN-SHAM EXCHANGE-CORRELATION POTENTIAL FROM THE CORRELATED AB-INITIO ELECTRON-DENSITY, Physical review. A, 52(3), 1995, pp. 1870-1874
CORRELATION-ENERGY DENSITY FROM AB-INITIO FIRST-ORDER AND 2ND-ORDER DENSITY-MATRICES - A BENCHMARK FOR APPROXIMATE FUNCTIONALS
Authors: SULE P GRITSENKO OV NAGY A BAERENDS EJ
Citation: P. Sule et al., CORRELATION-ENERGY DENSITY FROM AB-INITIO FIRST-ORDER AND 2ND-ORDER DENSITY-MATRICES - A BENCHMARK FOR APPROXIMATE FUNCTIONALS, The Journal of chemical physics, 103(23), 1995, pp. 10085-10094
DENSITY APPROXIMATION TO THE AVERAGE HARTREE-FOCK EXCHANGE POTENTIAL FOR ATOMS
Authors: GRITSENKO OV RUBIO A BALBAS LC ALONSO JA
Citation: Ov. Gritsenko et al., DENSITY APPROXIMATION TO THE AVERAGE HARTREE-FOCK EXCHANGE POTENTIAL FOR ATOMS, Proceedings of the Indian Academy of Sciences. Chemical sciences, 106(2), 1994, pp. 91-102
IONIZATION-POTENTIALS OF ATOMS CALCULATED WITH A NONLOCAL EXCHANGE AND LOCAL CORRELATION FUNCTIONAL
Authors: CORDERO NA GRITSENKO OV RUBIO A BALBAS LC ALONSO JA
Citation: Na. Cordero et al., IONIZATION-POTENTIALS OF ATOMS CALCULATED WITH A NONLOCAL EXCHANGE AND LOCAL CORRELATION FUNCTIONAL, International journal of quantum chemistry, 52(4), 1994, pp. 993-1010
WEIGHTED-DENSITY EXCHANGE AND LOCAL-DENSITY COULOMB CORRELATION-ENERGY FUNCTIONALS FOR FINITE SYSTEMS - APPLICATION TO ATOMS
Authors: GRITSENKO OV CORDERO NA RUBIO A BALBAS LC ALONSO JA
Citation: Ov. Gritsenko et al., WEIGHTED-DENSITY EXCHANGE AND LOCAL-DENSITY COULOMB CORRELATION-ENERGY FUNCTIONALS FOR FINITE SYSTEMS - APPLICATION TO ATOMS, Physical review. A, 48(6), 1993, pp. 4197-4212
Risultati: 1-19 |