Works matching IS 00207608 AND DT 1997 AND VI 61 AND IP 2

Results: 19

Symmetrical 'nonproduct' quadrature rules for a fast calculation of multicenter integrals.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 2, p. 219, doi. 10.1002/(SICI)1097-461X(1997)61:2<219::AID-QUA4>3.0.CO;2-Z

By:

Daul, Claude;
Daul, Stéphane

Publication type:

Article

Exact exchange-correlation potential from low-order density matrices.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 2, p. 263, doi. 10.1002/(SICI)1097-461X(1997)61:2<263::AID-QUA8>3.0.CO;2-U

By:

Holas, A.;
March, N. H.

Publication type:

Article

Multigrid methods in density functional theory.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 2, p. 341, doi. 10.1002/(SICI)1097-461X(1997)61:2<341::AID-QUA17>3.0.CO;2-E

By:

Beck, Thomas L.;
Iyer, Karthik A.;
Merrick, Michael P.

Publication type:

Article

Additive density functional correlation corrections to single particle theories.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 2, p. 281, doi. 10.1002/(SICI)1097-461X(1997)61:2<281::AID-QUA10>3.0.CO;2-F

By:

Levy, Mel

Publication type:

Article

On-top pair-density interpretation of spin density functional theory, with applications to magnetism.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 2, p. 197, doi. 10.1002/(SICI)1097-461X(1997)61:2<197::AID-QUA2>3.0.CO;2-R

By:

Perdew, John P.;
Ernzerhof, Matthias;
Burke, Kieron;
Savin, Andreas

Publication type:

Article

New functionals for correlation energy deduced in the framework of the correlation factor approach.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 2, p. 313, doi. 10.1002/(SICI)1097-461X(1997)61:2<313::AID-QUA14>3.0.CO;2-C

By:

Moscardó, F.;
Pérez-Jiménez, A. J.

Publication type:

Article

Density functional study of atomic electron affinities using a nonlocal exchange and a local correlation functional.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 2, p. 253, doi. 10.1002/(SICI)1097-461X(1997)61:2<253::AID-QUA7>3.0.CO;2-V

By:

Cordero, N. A.;
Alonso, J. A.

Publication type:

Article

Kohn-Sham equations with constrained electron density: The effect of various kinetic energy functional parametrizations on the ground-state molecular properties.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 2, p. 303, doi. 10.1002/(SICI)1097-461X(1997)61:2<303::AID-QUA13>3.0.CO;2-C

By:

Wesolowski, Tomasz Adam;
Weber, Jacques

Publication type:

Article

Simplified accurate approximation for the Kohn-Sham potential using the KLI method.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 2, p. 273, doi. 10.1002/(SICI)1097-461X(1997)61:2<273::AID-QUA9>3.0.CO;2-T

By:

Krieger, J. B.;
Li, Yan;
Liu, Yili;
Iafrate, G. J.

Publication type:

Article

Diagonalization free implementation of Kohn-Sham equations with localized basis sets.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 2, p. 349, doi. 10.1002/(SICI)1097-461X(1997)61:2<349::AID-QUA18>3.0.CO;2-6

By:

Termath, Volker

Publication type:

Article

Incorporating solvation effects into density functional theory: Calculation of absolute acidities.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 2, p. 207, doi. 10.1002/(SICI)1097-461X(1997)61:2<207::AID-QUA3>3.0.CO;2-#

By:

Richardson, W. H.;
Peng, C.;
Bashford, D.;
Noodleman, L.;
Case, D. A.

Publication type:

Article

Differences between ab initio and density functional electron densities.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 2, p. 245, doi. 10.1002/(SICI)1097-461X(1997)61:2<245::AID-QUA6>3.0.CO;2-W

By:

Ortiz-Henarejos, Ester;
San-Fabián, Emilio

Publication type:

Article

DFT-LDA pseudopotentials in quantum Monte Carlo.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 2, p. 295, doi. 10.1002/(SICI)1097-461X(1997)61:2<295::AID-QUA12>3.0.CO;2-B

By:

Menchi, M.;
Bosin, A.

Publication type:

Article

Why the generalized gradient approximation works and how to go beyond it.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 2, p. 287, doi. 10.1002/(SICI)1097-461X(1997)61:2<287::AID-QUA11>3.0.CO;2-9

By:

Burke, Kieron;
Perdew, John P.;
Ernzerhof, Matthias

Publication type:

Article

Density functional theory for excited states and special symmetries.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 2, p. 333, doi. 10.1002/(SICI)1097-461X(1997)61:2<333::AID-QUA16>3.0.CO;2-C

By:

Theophilou, Andreas K.

Publication type:

Article

Direct approximation of the long- and short-range components of the exchange-correlation Kohn-Sham potential.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 2, p. 231, doi. 10.1002/(SICI)1097-461X(1997)61:2<231::AID-QUA5>3.0.CO;2-X

By:

Gritsenko, Oleg V.;
Leeuwen, Robert Van;
Baerends, Evert Jan

Publication type:

Article

Density functional theory for triplet superconductors.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 2, p. 325, doi. 10.1002/(SICI)1097-461X(1997)61:2<325::AID-QUA15>3.0.CO;2-A

By:

Capelle, K.;
Gross, E. K. U.

Publication type:

Article

Charge response criteria of chemical reactivity: Fukui function indices and populational reference frames reflecting the interreactant charge coupling.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 2, p. 181, doi. 10.1002/(SICI)1097-461X(1997)61:2<181::AID-QUA1>3.0.CO;2-S

By:

Nalewajski, Roman F.

Publication type:

Article

Translational and rotational invariance requisites for density functional derivatives.

Published in:

International Journal of Quantum Chemistry, 1997, v. 61, n. 2, p. 355, doi. 10.1002/(SICI)1097-461X(1997)61:2<355::AID-QUA19>3.0.CO;2-A

By:

Joubert, Daniel P.

Publication type:

Article