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There are 13332 results for: content related to: Electronic energy functionals: Levy–Lieb principle within the ground state path integral quantum Monte Carlo

  1. Explicit and implicit multi-center integrations

    International Journal of Quantum Chemistry

    Volume 113, Issue 10, 15 May 2013, Pages: 1573–1583, Wolfhard H. G. Koch

    Article first published online : 29 NOV 2012, DOI: 10.1002/qua.24363

  2. Nonsingular constraints in time-dependent variational principle for parametrized wave functions

    International Journal of Quantum Chemistry

    Volume 113, Issue 2, 15 January 2013, Pages: 161–170, Katsuhisa Ohta

    Article first published online : 20 SEP 2012, DOI: 10.1002/qua.24325

  3. 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

    Article first published online : 21 DEC 2012, DOI: 10.1002/qua.24374

  4. 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

    Article first published online : 4 DEC 2012, DOI: 10.1002/qua.24368

  5. 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

    Article first published online : 18 OCT 2012, DOI: 10.1002/qua.24327

  6. Unpaired electrons at the second-order reduced density matrix level: Covalent bonding, and coulomb and fermi correlations in closed shell systems

    International Journal of Quantum Chemistry

    Volume 113, Issue 13, 5 July 2013, Pages: 1775–1786, Padeleimon Karafiloglou and Katerina Kyriakidou

    Article first published online : 6 FEB 2013, DOI: 10.1002/qua.24399

  7. Hydrogen isotope effects on covalent and noncovalent interactions: The case of protonated rare gas clusters

    International Journal of Quantum Chemistry

    Volume 113, Issue 10, 15 May 2013, Pages: 1556–1561, Félix Moncada, Lalita S. Uribe, Jonathan Romero and Andrés Reyes

    Article first published online : 14 NOV 2012, DOI: 10.1002/qua.24360

  8. You have free access to this content
    Rung 3.5 density functionals: Another step on Jacob's ladder

    International Journal of Quantum Chemistry

    Volume 113, Issue 2, 15 January 2013, Pages: 83–88, Benjamin G. Janesko

    Article first published online : 26 JUN 2012, DOI: 10.1002/qua.24256

  9. 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

    Article first published online : 9 MAY 2012, DOI: 10.1002/qua.24150

  10. 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

    Article first published online : 28 AUG 2012, DOI: 10.1002/qua.24319

  11. 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

    Article first published online : 5 JUN 2012, DOI: 10.1002/qua.24184

  12. You have free access to this content
    Spin in density-functional theory

    International Journal of Quantum Chemistry

    Volume 112, Issue 23, 5 December 2012, Pages: 3661–3684, Christoph R. Jacob and Markus Reiher

    Article first published online : 22 AUG 2012, DOI: 10.1002/qua.24309

  13. 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

    Article first published online : 12 OCT 2012, DOI: 10.1002/qua.24326

  14. Deep nuclear resonant tunneling thermal rate constant calculations

    International Journal of Quantum Chemistry

    Volume 113, Issue 12, 15 June 2013, Pages: 1722–1734, Salvatore Mandrà, Stéphanie Valleau and Michele Ceotto

    Article first published online : 28 FEB 2013, DOI: 10.1002/qua.24395

  15. The potential energy surface of CO2 from an algebraic approach

    International Journal of Quantum Chemistry

    Volume 112, Issue 21, 5 November 2012, Pages: 3498–3507, M. Sánchez-Castellanos, R. Lemus, M. Carvajal and F. Pérez-Bernal

    Article first published online : 5 MAY 2012, DOI: 10.1002/qua.24141

  16. On spin wavefunctions and young orthogonal matrices

    International Journal of Quantum Chemistry

    Volume 113, Issue 10, 15 May 2013, Pages: 1436–1439, Vladimir A. Yurovsky

    Article first published online : 12 OCT 2012, DOI: 10.1002/qua.24337

  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

    Article first published online : 18 OCT 2012, DOI: 10.1002/qua.24345

  18. Stationary polarons in discrete molecular chains

    International Journal of Quantum Chemistry

    Volume 113, Issue 10, 15 May 2013, Pages: 1522–1533, Dragan Toprek, Zoran Ivić, Darko Kapor and Sreten Lekić

    Article first published online : 15 NOV 2012, DOI: 10.1002/qua.24353

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    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

    Article first published online : 26 FEB 2013, DOI: 10.1002/qua.24375

  20. 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

    Article first published online : 12 MAR 2012, DOI: 10.1002/qua.24049