Self-interaction in natural orbital functional theory
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[1] A. Savin,et al. Correlation energy per particle from the coupling-constant integration , 2003 .
[2] D. Grant,et al. H + H2 quantum dynamics using potential energy surfaces from density functional theory , 2003 .
[3] J. Herbert,et al. N-representability and variational stability in natural orbital functional theory , 2003 .
[4] M. Grüning,et al. Exchange-correlation energy and potential as approximate functionals of occupied and virtual Kohn-Sham orbitals: Application to dissociating H-2 , 2003 .
[5] D. Cremer,et al. Long-range and short-range Coulomb correlation effects as simulated by Hartree–Fock, local density approximation, and generalized gradient approximation exchange functionals , 2003 .
[6] Antara Dutta,et al. Full configuration interaction potential energy curves for breaking bonds to hydrogen: An assessment of single-reference correlation methods , 2003 .
[7] Gustavo E. Scuseria,et al. Optimization of density matrix functionals by the Hartree–Fock–Bogoliubov method , 2002 .
[8] A. Cohen,et al. Variational density matrix functional calculations for the corrected Hartree and corrected Hartree–Fock functionals , 2002 .
[9] Qin Wu,et al. Direct method for optimized effective potentials in density-functional theory. , 2002, Physical review letters.
[10] G. Scuseria,et al. Assessment of simple exchange-correlation energy functionals of the one-particle density matrix , 2002 .
[11] J. Cioslowski,et al. Variational density matrix functional theory calculations with the lowest-order Yasuda functional , 2002 .
[12] Elfi Kraka,et al. Electron correlation and the self-interaction error of density functional theory , 2002 .
[13] Dennis R. Salahub,et al. Exchange-only optimized effective potential for molecules from resolution-of-the-identity techniques: Comparison with the local density approximation, with and without asymptotic correction , 2002 .
[14] J. Cioslowski,et al. Density matrix functional theory of weak intermolecular interactions , 2002 .
[15] Evert Jan Baerends,et al. An approximate exchange-correlation hole density as a functional of the natural orbitals , 2002 .
[16] So Hirata,et al. Finite-basis-set optimized effective potential exchange-only method , 2002 .
[17] T. Arias,et al. Improved tensor-product expansions for the two-particle density matrix , 2001, cond-mat/0107536.
[18] J. Herbert,et al. Comparison of two‐electron densities reconstructed from one‐electron density matrices , 2002 .
[19] D. Cremer. Density functional theory: coverage of dynamic and non-dynamic electron correlation effects , 2001 .
[20] J. Cioslowski,et al. On the exactness of simple natural spin-orbital functionals for a high-density homogeneous electron gas , 2001 .
[21] J. Cioslowski,et al. Description of a homogeneous electron gas with simple functionals of the one-particle density matrix , 2000 .
[22] J. Cioslowski,et al. Constraints upon natural spin orbital functionals imposed by properties of a homogeneous electron gas , 1999 .
[23] A. Holas. PROPERTIES OF THE GOEDECKER-UMRIGAR FUNCTIONAL FOR THE MANY-ELECTRON PROBLEM AND ITS GENERALIZATION , 1999 .
[24] Eberhard Engel,et al. From explicit to implicit density functionals , 1999, J. Comput. Chem..
[25] T. Arias,et al. Tensor product expansions for correlation in quantum many-body systems , 1998, cond-mat/9805388.
[26] S. Goedecker,et al. Natural Orbital Functional for the Many-Electron Problem , 1998, physics/9805011.
[27] T. Bally,et al. INCORRECT DISSOCIATION BEHAVIOR OF RADICAL IONS IN DENSITY FUNCTIONAL CALCULATIONS , 1997 .
[28] S. Goedecker,et al. A critical assessment of the Self-Interaction Corrected Local Density Functional method and its algorithmic implementation , 1996, cond-mat/9608043.
[29] Weitao Yang,et al. A density‐matrix divide‐and‐conquer approach for electronic structure calculations of large molecules , 1995 .
[30] Li,et al. Density-matrix electronic-structure method with linear system-size scaling. , 1993, Physical review. B, Condensed matter.
[31] A.M.K. Müller,et al. Explicit approximate relation between reduced two- and one-particle density matrices , 1984 .