eraserxp's library 147 articles Export

	Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations: Ground and excited states [My Copy] The Journal of Chemical Physics, Vol. 116, No. 1. (2002), pp. 42-54. by Thorsten Klüner, Niranjan Govind, Yan A. Wang, Emily A. Carter posted to wang by eraserxp on 2009-10-02 01:00:55 as
	Transferable local pseudopotentials derived via inversion of the Kohn-Sham equations in a bulk environment [My Copy] Physical Review B, Vol. 69, No. 12. (Mar 2004), 125109. by Baojing Zhou, Yan A. Wang, Emily A. Carter posted to wang by eraserxp on 2009-10-02 00:59:34 as
	Orbital-corrected orbital-free density functional theory [My Copy] The Journal of Chemical Physics, Vol. 124, No. 8. (2006), 081107. by Baojing Zhou, Yan A. Wang posted to wang by eraserxp on 2009-10-02 00:58:49 as
	Total energy evaluation in the Strutinsky shell correction method [My Copy] The Journal of Chemical Physics, Vol. 127, No. 6. (2007), 064101. by Baojing Zhou, Yan A. Wang posted to wang by eraserxp on 2009-10-02 00:58:10 as
	Accelerating the convergence of the total energy evaluation in density functional theory calculations [My Copy] The Journal of Chemical Physics, Vol. 128, No. 8. (2008), 084101. by Baojing Zhou, Yan A. Wang posted to wang by eraserxp on 2009-10-02 00:57:37 as
	Perturbative total energy evaluation in self-consistent field Iterations: Tests on molecular systems [My Copy] The Journal of Chemical Physics, Vol. 130, No. 14. (2009), 144116. by Yu A. Zhang, Yan A. Wang posted to wang by eraserxp on 2009-10-02 00:56:46 as
	Kohn-Sham method as a free-energy minimization at infinite temperature [My Copy] Physical Review A, Vol. 55, No. 4. (Apr 1997), pp. 3226-3228. by Robert G. Parr, Y. Alexander Wang posted to wang by eraserxp on 2009-10-02 00:49:54 as
	Padé approximants in density functional theory (Chem. Phys. Letters 268 (1997) 76) [My Copy] Chemical Physics Letters, Vol. 271, No. 4-6. (13 June 1997), 386. by Y. Wang posted to wang by eraserxp on 2009-10-02 00:08:48 as
	Padé approximants in density functional theory [My Copy] Chemical Physics Letters, Vol. 268, No. 1-2. (04 April 1997), pp. 76-85. by Y. Wang posted to wang by eraserxp on 2009-10-02 00:06:14 as
	Improved lower bounds for uncertaintylike relationships in many-body systems [My Copy] Physical Review A, Vol. 60, No. 5. (Nov 1999), pp. 4153-4155. by Yan A. Wang, Emily A. Carter posted to wang by eraserxp on 2009-10-02 00:03:47 as
	Natural variables for density functionals [My Copy] Physical Review A, Vol. 55, No. 6. (Jun 1997), pp. 4589-4592. by Yan A. Wang posted to wang adiabatic-connection by eraserxp on 2009-10-01 23:58:03 as
	Theory of nonuniform electronic systems. I. Analysis of the gradient approximation and a generalization that works [My Copy] Physical Review B, Vol. 21, No. 12. (Jun 1980), pp. 5469-5493. by David C. Langreth, John P. Perdew posted to adiabatic-connection by eraserxp on 2009-10-01 23:57:16 as
	Erratum: Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism [My Copy] Physical Review B, Vol. 15, No. 12. (Jun 1977), 6006. by O. Gunnarsson, B. I. Lundqvist posted to adiabatic-connection by eraserxp on 2009-10-01 23:56:37 as
	Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism [My Copy] Physical Review B, Vol. 13, No. 10. (May 1976), pp. 4274-4298. by O. Gunnarsson, B. I. Lundqvist posted to adiabatic-connection by eraserxp on 2009-10-01 23:56:19 as
	Adiabatic-connection approach to Kohn-Sham theory [My Copy] Physical Review A, Vol. 29, No. 4. (Apr 1984), pp. 1648-1659. by J. Harris posted to adiabatic-connection by eraserxp on 2009-10-01 23:55:01 as
	The surface energy of a bounded electron gas [My Copy] Journal of Physics F: Metal Physics, Vol. 4, No. 8. (1974), pp. 1170-1186. by J. Harris, R. O. Jones posted to adiabatic-connection by eraserxp on 2009-10-01 23:54:17 as
	Density per particle as a descriptor of Coulombic systems [My Copy] Proceedings of the National Academy of Sciences of the United States of America, Vol. 97, No. 5. (29 February 2000), pp. 1959-1964. by Paul W. Ayers posted to no-tag by eraserxp on 2009-10-01 23:31:52 as
	Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem [My Copy] Proceedings of the National Academy of Sciences of the United States of America, Vol. 76, No. 12. (December 1979), pp. 6062-6065. by Mel Levy posted to constrained-search by eraserxp on 2009-10-01 23:30:51 as
	Discontinuity of the chemical potential in reduced-density-matrix-functional theory for open-shell systems [My Copy] Physical Review A (Atomic, Molecular, and Optical Physics), Vol. 79, No. 2. (2009), 022504. by N. Helbig, N. N. Lathiotakis, E. K. U. Gross posted to derivative-discontinuity by eraserxp on 2009-10-01 17:29:59 as
	Chemical hardness and the discontinuity of the Kohn-Sham exchange-correlation potential [My Copy] The Journal of Chemical Physics, Vol. 126, No. 21. (2007), 214105. by José L. Gázquez, Jorge Garza, Fernando D. Hinojosa, Alberto Vela posted to derivative-discontinuity by eraserxp on 2009-10-01 17:29:38 as
	Ground-state correlation energies for two- to ten-electron atomic ions [My Copy] Physical Review A, Vol. 44, No. 11. (Dec 1991), pp. 7071-7083. by Ernest R. Davidson, Stanley A. Hagstrom, Subhas J. Chakravorty, Verena M. Umar, Charlotte F. Fischer posted to davidson-ionization-data by eraserxp on 2009-09-30 18:32:44 as
	Ground-state correlation energies for atomic ions with 3 to 18 electrons [My Copy] Physical Review A, Vol. 47, No. 5. (May 1993), pp. 3649-3670. by Subhas J. Chakravorty, Steven R. Gwaltney, Ernest R. Davidson, Farid A. Parpia, Charlotte Froese posted to davidson-ionization-data by eraserxp on 2009-09-30 18:31:50 as
	Refinement of the Asymptotic Z Expansion for the Ground-State Correlation Energies of Atomic Ions [My Copy] The Journal of Physical Chemistry, Vol. 100, No. 15. (1 January 1996), pp. 6167-6172. by Subhas J. Chakravorty, Ernest R. Davidson posted to davidson-ionization-data by eraserxp on 2009-09-30 18:28:35 as
	Comment on “The exactness of the extended Koopmans' theorem: A numerical study” [J. Chem. Phys. [bold 98], 3999 (1993)] [My Copy] The Journal of Chemical Physics, Vol. 99, No. 8. (1993), pp. 6221-6221. by Robert C. Morrison posted to no-tag by eraserxp on 2009-09-28 22:33:30 as
	On perturbation expansions of the extended Koopmans' theorem [My Copy] Chemical Physics Letters, Vol. 288, No. 2-4. (22 May 1998), pp. 282-288. by J. Olsen posted to no-tag by eraserxp on 2009-09-28 22:33:12 as
	QUANTUM-THERMODYNAMIC DEFINITION OF ELECTRONEGATIVITY [My Copy] PNAS, Vol. 60 (1968), pp. 786-793. by Gyftopoulos, Hatsopoulos posted to no-tag by eraserxp on 2009-09-28 22:30:20 as
	A New Electroaffinity Scale; Together with Data on Valence States and on Valence Ionization Potentials and Electron Affinities [My Copy] The Journal of Chemical Physics, Vol. 2, No. 11. (1934), pp. 782-793. by Robert S. Mulliken posted to no-tag by eraserxp on 2009-09-28 22:19:28 as
	Coordinate scaling and adiabatic-connection formulation in density-functional theory [My Copy] Physical Review A, Vol. 56, No. 2. (Aug 1997), pp. 1646-1649. by Yan A. Wang posted to wang adiabatic-connection by eraserxp on 2009-09-28 22:18:47 as
	Density functional approach to the frontier-electron theory of chemical reactivity [My Copy] Journal of the American Chemical Society, Vol. 106, No. 14. (1 July 1984), pp. 4049-4050. by Robert G. Parr, Weitao Yang posted to no-tag by eraserxp on 2009-09-28 22:18:36 as along with 1 person loison
	Towards a Kohn-Sham potential via the optimized effective-potential method [My Copy] Physical Review B, Vol. 30, No. 10. (Nov 1984), pp. 5530-5540. by M. R. Norman, D. D. Koelling posted to no-tag by eraserxp on 2009-09-28 22:17:23 as
	Optimized effective atomic central potential [My Copy] Physical Review A, Vol. 14, No. 1. (Jul 1976), pp. 36-40. by James D. Talman, William F. Shadwick posted to no-tag by eraserxp on 2009-09-28 22:17:03 as along with 1 person feist
	Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues [My Copy] Physical Review B, Vol. 31, No. 6. (Mar 1985), pp. 3231-3244. by C. O. Almbladh, U. von Barth posted to no-tag by eraserxp on 2009-09-28 22:16:52 as
	Concerning the chemical potential of few-electron systems [My Copy] The Journal of Chemical Physics, Vol. 74, No. 4. (1981), pp. 2397-2401. by Jacob Katriel, Robert G. Parr, Marc R. Nyden posted to no-tag by eraserxp on 2009-09-28 22:16:40 as
	Generalized Kohn-Sham schemes and the band-gap problem [My Copy] Physical Review B, Vol. 53, No. 7. (Feb 1996), pp. 3764-3774. by A. Seidl, A. Görling, P. Vogl, J. A. Majewski, M. Levy posted to no-tag by eraserxp on 2009-09-28 22:16:15 as
	Some remarks on the density functional theory of few-electron systems [My Copy] The Journal of Physical Chemistry, Vol. 87, No. 15. (1 July 1983), pp. 2810-2815. by Robert G. Parr, Libero J. Bartolotti posted to no-tag by eraserxp on 2009-09-28 22:16:02 as
	Some properties of the Lagrange multiplier mu in density functional theory [My Copy] International Journal of Quantum Chemistry, Vol. 22, No. 5. (1982), pp. 1049-1058. by T. T. Nguyen-Dang, R. F. W. Bader, H. Essén posted to no-tag by eraserxp on 2009-09-28 22:15:45 as
	Energy derivatives in density-functional theory [My Copy] Chemical Physics Letters, Vol. 172, No. 1. (24 August 1990), pp. 77-82. by Swapan K. Ghosh posted to no-tag by eraserxp on 2009-09-28 22:15:19 as
	Exact differential equation for the density and ionization energy of a many-particle system [My Copy] Physical Review A, Vol. 30, No. 5. (Nov 1984), pp. 2745-2748. by Mel Levy, John P. Perdew, Viraht Sahni posted to no-tag by eraserxp on 2009-09-28 22:15:03 as
	Consequences for finite electronic systems of homogeneity properties of density-functional energy components [My Copy] Chemical Physics Letters, Vol. 280, No. 3-4. (5 December 1997), pp. 159-166. by R. Parr posted to no-tag by eraserxp on 2009-09-28 22:14:10 as
	Additional functional relations in the density functional theory of finite interacting electronic systems [My Copy] Chemical Physics Letters, Vol. 278, No. 4-6. (31 October 1997), pp. 341-344. by S. Liu posted to no-tag by eraserxp on 2009-09-28 22:13:51 as
	Nonlocal functional derivative of kinetic energy for the self-consistent Thomas-Fermi atom [My Copy] Physical Review A, Vol. 56, No. 1. (Jul 1997), pp. 1025-1026. by N. H. March posted to no-tag by eraserxp on 2009-09-28 22:13:24 as
	Expansions of density functionals in terms of homogeneous functionals:Justification and nonlocal representation of the kinetic energy, exchange energy,and classical Coulomb repulsion energy for atoms [My Copy] Physical Review A, Vol. 55, No. 3. (Mar 1997), pp. 1792-1798. by Shubin Liu, Robert G. Parr posted to no-tag by eraserxp on 2009-09-28 22:13:08 as
	Expansions of the correlation-energy density functional $Ec$[ρ] and its kinetic-energy component $Tc$[ρ] in terms of homogeneous functionals [My Copy] Physical Review A, Vol. 53, No. 4. (Apr 1996), pp. 2211-2219. by Shubin Liu, Robert G. Parr posted to no-tag by eraserxp on 2009-09-28 22:12:53 as
	Erratum: First-degree homogeneous N-particle noninteracting kinetic-energy density functionals [Phys. Rev. A 64, 062503 (2001)] [My Copy] Physical Review A, Vol. 65, No. 3. (Feb 2002), 039906. by Tamás Gál posted to no-tag by eraserxp on 2009-09-28 22:12:11 as
	First-degree homogeneous N-particle noninteracting kinetic-energy density functionals [My Copy] Physical Review A, Vol. 64, No. 6. (Nov 2001), 062503. by Tamás Gál posted to no-tag by eraserxp on 2009-09-28 22:12:00 as
	Wave-function\char21density relationship in density-functional theory [My Copy] Physical Review A, Vol. 62, No. 4. (Sep 2000), 044501. by Tamás Gál posted to no-tag by eraserxp on 2009-09-28 22:11:47 as
	Kinetic-energy systems, density scaling, and homogeneity relations in density-functional theory [My Copy] Physical Review A, Vol. 59, No. 4. (Apr 1999), pp. 2670-2679. by Garnet Kin Lic Chan, Nicholas C. Handy posted to no-tag by eraserxp on 2009-09-28 22:11:30 as
	Second-order truncated functional expansions of energy density functionals [My Copy] Physical Review A, Vol. 64, No. 5. (Oct 2001), 054501. by Daniel Joubert posted to no-tag by eraserxp on 2009-09-28 22:11:13 as
	A numerical study of the functional derivative of the kinetic part of the density functional correlation energy [My Copy] Chemical Physics Letters, Vol. 288, No. 2-4. (22 May 1998), pp. 338-342. by D. Joubert posted to no-tag by eraserxp on 2009-09-28 22:10:56 as
	Origin of the derivative discontinuity in density functional theory [My Copy] Physical Review B, Vol. 62, No. 24. (Dec 2000), pp. 16364-16369. by Zhixin Qian, Viraht Sahni posted to no-tag by eraserxp on 2009-09-28 22:10:12 as

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