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There are 14240 results for: content related to: Rung 3.5 density functionals: Another step on Jacob's ladder

  1. Electronic energy functionals: Levy–Lieb principle within the ground state path integral quantum Monte Carlo

    International Journal of Quantum Chemistry

    Volume 113, Issue 2, 15 January 2013, Pages: 155–160, Luigi Delle Site, Luca M. Ghiringhelli and David M. Ceperley

    Version of Record online : 30 AUG 2012, DOI: 10.1002/qua.24321

  2. Exact relations between the electron density and external potential for systems of interacting and noninteracting electrons

    International Journal of Quantum Chemistry

    Volume 113, Issue 11, 5 June 2013, Pages: 1626–1632, Ilya G. Ryabinkin and Viktor N. Staroverov

    Version of Record online : 21 DEC 2012, DOI: 10.1002/qua.24374

  3. Crystal and electronic structure of the room temperature organometallic ferrimagnet V(TCNE)2. Analysis of numerical DoS and magnetic properties as related to orbital and spin-Hamiltonian models

    International Journal of Quantum Chemistry

    Volume 111, Issue 11, September 2011, Pages: 2490–2509, Andrei L. Tchougréeff and Richard Dronskowski

    Version of Record online : 2 JUN 2010, DOI: 10.1002/qua.22661

  4. Translation of real solid spherical harmonics

    International Journal of Quantum Chemistry

    Volume 113, Issue 10, 15 May 2013, Pages: 1544–1548, Jaime Fernández Rico, Rafael López, Ignacio Ema and Guillermo Ramírez

    Version of Record online : 29 OCT 2012, DOI: 10.1002/qua.24356

  5. Density and physical current density functional theory

    International Journal of Quantum Chemistry

    Volume 110, Issue 15, December 2010, Pages: 2833–2843, Xiao-Yin Pan and Viraht Sahni

    Version of Record online : 17 AUG 2010, DOI: 10.1002/qua.22862

  6. Some formal properties of ensemble density functionals

    International Journal of Quantum Chemistry

    Volume 113, Issue 8, 15 April 2013, Pages: 1076–1085, Daniel P. Joubert

    Version of Record online : 9 MAY 2012, DOI: 10.1002/qua.24150

  7. Canonical two-range addition theorem for slater-type orbitals

    International Journal of Quantum Chemistry

    Volume 113, Issue 1, 5 January 2013, Pages: 71–75, Daniel Gebremedhin and Charles Weatherford

    Version of Record online : 28 AUG 2012, DOI: 10.1002/qua.24319

  8. Conditions on the Kohn–Sham kinetic energy and associated density

    International Journal of Quantum Chemistry

    Volume 109, Issue 13, 5 November 2009, Pages: 2943–2952, S. B. Trickey, V. V. Karasiev and R. S. Jones

    Version of Record online : 3 JUN 2009, DOI: 10.1002/qua.22312

  9. You have full text access to this OnlineOpen article
    First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties

    International Journal of Quantum Chemistry

    Volume 113, Issue 12, 15 June 2013, Pages: 1676–1689, O. Anatole von Lilienfeld

    Version of Record online : 26 FEB 2013, DOI: 10.1002/qua.24375

  10. Non-born–oppenheimer nuclear and electronic densities for a hooke-coulomb model for a four-particle system

    International Journal of Quantum Chemistry

    Volume 113, Issue 10, 15 May 2013, Pages: 1584–1590, Marcos Becerra, Víctor Posligua and Eduardo V. Ludeña

    Version of Record online : 4 DEC 2012, DOI: 10.1002/qua.24368

  11. Advances in local hybrid exchange-correlation functionals: from thermochemistry to magnetic-resonance parameters and hyperpolarizabilities

    International Journal of Quantum Chemistry

    Volume 111, Issue 11, September 2011, Pages: 2625–2638, Alexei V. Arbuznikov and Martin Kaupp

    Version of Record online : 14 SEP 2010, DOI: 10.1002/qua.22721

  12. Beyond Wigner's theorems: The role of symmetry equivalences in quantum systems

    International Journal of Quantum Chemistry

    Volume 112, Issue 21, 5 November 2012, Pages: 3543–3551, Claudio M. Zicovich-Wilson and Alessandro Erba

    Version of Record online : 5 JUN 2012, DOI: 10.1002/qua.24184

  13. A relationship between atomic correlation energy of neutral atoms and generalized entropy

    International Journal of Quantum Chemistry

    Volume 111, Issue 10, 15 August 2011, Pages: 2390–2397, A. Grassi

    Version of Record online : 24 MAR 2010, DOI: 10.1002/qua.22541

  14. Density functional theory study on magnetic interactions in the V3+ dimer complexes

    International Journal of Quantum Chemistry

    Volume 113, Issue 6, 15 March 2013, Pages: 745–752, Hidenori Suzuki and Chikatoshi Satoko

    Version of Record online : 21 MAR 2012, DOI: 10.1002/qua.24067

  15. Hartree–Fock calculation for excited states

    International Journal of Quantum Chemistry

    Volume 113, Issue 5, 5 March 2013, Pages: 690–693, M. Tassi, Iris Theophilou and S. Thanos

    Version of Record online : 12 MAR 2012, DOI: 10.1002/qua.24049

  16. Hierarchy of equations in the generalized density functional theory

    International Journal of Quantum Chemistry

    Volume 106, Issue 5, 2006, Pages: 1043–1051, Á. Nagy

    Version of Record online : 28 NOV 2005, DOI: 10.1002/qua.20872

  17. Theory of variational calculation with a scaling correct moment functional to solve the electronic schrödinger equation directly for ground state one-electron density and electronic energy

    International Journal of Quantum Chemistry

    Volume 113, Issue 10, 15 May 2013, Pages: 1479–1492, Sandor Kristyan

    Version of Record online : 18 OCT 2012, DOI: 10.1002/qua.24345

  18. Comment on “density and physical current density functional theory” by Xiao-Yin Pan and Viraht Sahni

    International Journal of Quantum Chemistry

    Volume 113, Issue 9, 5 May 2013, Pages: 1422–1423, Giovanni Vignale, Carsten A. Ullrich and Klaus Capelle

    Version of Record online : 18 OCT 2012, DOI: 10.1002/qua.24327

  19. Reply to the comment by Vignale et al

    International Journal of Quantum Chemistry

    Volume 113, Issue 9, 5 May 2013, Pages: 1424–1425, Xiao-Yin Pan and Viraht Sahni

    Version of Record online : 12 OCT 2012, DOI: 10.1002/qua.24326

  20. Molecular excitation spectra by TDDFT with the nonadiabatic exact exchange kernel

    International Journal of Quantum Chemistry

    Volume 110, Issue 12, October 2010, Pages: 2202–2220, Andrey Ipatov, Andreas Heßelmann and Andreas Görling

    Version of Record online : 10 MAR 2010, DOI: 10.1002/qua.22561