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There are 7383799 results for: content related to: Kinetic energy component in the divide-and-conquer method

  1. Further exploration of the Fukui function, hardness, and other reactivity indices and its relationships within the Kohn–Sham scheme

    International Journal of Quantum Chemistry

    Volume 107, Issue 1, 2007, Pages: 37–45, P. Fuentealba, E. Chamorro and C. Cárdenas

    Version of Record online : 12 JUL 2006, DOI: 10.1002/qua.21021

  2. You have free access to this content
    Nonadditive kinetic potentials from inverted Kohn–Sham problem

    International Journal of Quantum Chemistry

    Mojdeh Banafsheh and Tomasz Adam Wesolowski

    Version of Record online : 12 JUN 2017, DOI: 10.1002/qua.25410

  3. Long-range correction for density functional theory

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 4, Issue 4, July/August 2014, Pages: 375–390, Takao Tsuneda and Kimihiko Hirao

    Version of Record online : 9 OCT 2013, DOI: 10.1002/wcms.1178

  4. The Kohn-Sham Approach

    A Chemist's Guide to Density Functional Theory, Second Edition

    Wolfram Koch, Max C. Holthausen, Pages: 41–64, 2001

    Published Online : 30 OCT 2001, DOI: 10.1002/3527600043.ch5

  5. Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry

    Reviews in Computational Chemistry, Volume 15

    F. Matthias Bickelhaupt, Evert Jan Baerends, Pages: 1–86, 2007

    Published Online : 5 JAN 2007, DOI: 10.1002/9780470125922.ch1

  6. Density functional theory and the band gap problem

    International Journal of Quantum Chemistry

    Volume 28, Issue S19, 18/23 March 1985, Pages: 497–523, John P. Perdew

    Version of Record online : 19 JUN 2009, DOI: 10.1002/qua.560280846

  7. Basic Aspects of Density Functional Theory

    Computational Methods in Catalysis and Materials Science: An Introduction for Scientists and Engineers

    Evert Jan Baerends, Philippe Sautet, Rutger van Santen, Pages: 23–32, 2009

    Published Online : 24 JUN 2009, DOI: 10.1002/9783527625482.ch2

  8. Four-component relativistic Kohn–Sham theory

    Journal of Computational Chemistry

    Volume 23, Issue 8, June 2002, Pages: 814–823, Trond Saue and Trygve Helgaker

    Version of Record online : 12 APR 2002, DOI: 10.1002/jcc.10066

  9. Derivation and reinterpretation of approximations in Schröudinger and Kohn–;Sham theory via a hierarchy within the work formalism

    International Journal of Quantum Chemistry

    Volume 53, Issue 6, 15 March 1995, Pages: 591–606, Viraht Sahni

    Version of Record online : 21 SEP 2004, DOI: 10.1002/qua.560530603

  10. Linear response and quasiparticle calculations as probes of the Kohn-Sham eigenvalues in metals

    International Journal of Quantum Chemistry

    Volume 60, Issue 7, 1996, Pages: 1457–1468, Adolfo G. Eguiluz

    Version of Record online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1996)60:7<1457::AID-QUA27>3.0.CO;2-#

  11. Subsystem density-functional theory

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 4, Issue 4, July/August 2014, Pages: 325–362, Christoph R. Jacob and Johannes Neugebauer

    Version of Record online : 9 OCT 2013, DOI: 10.1002/wcms.1175

  12. You have free access to this content
    Exciting prospects for solids: Exact-exchange based functionals meet quasiparticle energy calculations

    physica status solidi (b)

    Volume 245, Issue 5, May 2008, Pages: 929–945, Patrick Rinke, Abdallah Qteish, Jörg Neugebauer and Matthias Scheffler

    Version of Record online : 1 FEB 2008, DOI: 10.1002/pssb.200743380

  13. Spin-multiplet energies from time-dependent density functional theory

    International Journal of Quantum Chemistry

    Volume 60, Issue 7, 1996, Pages: 1393–1401, M. Petersilka and E. K. U. Gross

    Version of Record online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1996)60:7<1393::AID-QUA21>3.0.CO;2-4

  14. An analysis of nonlocal density functionals in chemical bonding

    International Journal of Quantum Chemistry

    Volume 52, Issue 4, 5 November 1994, Pages: 711–730, Robert Van Leeuwen and Evert Jan Baerends

    Version of Record online : 21 SEP 2004, DOI: 10.1002/qua.560520405

  15. Structure of the correlation–kinetic component of the Kohn–Sham exchange potential in atoms and at metal surfaces

    International Journal of Quantum Chemistry

    Volume 65, Issue 5, 1997, Pages: 893–906, Alexander Solomatin and Viraht Sahni

    Version of Record online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1997)65:5<893::AID-QUA53>3.0.CO;2-X

  16. Quantum-Mechanical interpretation of the local many-body potential of density-functional theory

    International Journal of Quantum Chemistry

    Volume 38, Issue S24, 17/24 March 1990, Pages: 569–584, Viraht Sahni and Manoj K. Harbola

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560382456

  17. Quantum Mechanics and Molecular Orbital Theory: From Basic Principles to Quantum Chemistry

    Standard Article

    Encyclopedia of Physical Organic Chemistry

    Patrizia Calaminici, Karl Jug and Andreas M. Köster

    Published Online : 9 APR 2017, DOI: 10.1002/9781118468586.epoc1010

  18. SIESTA: A Linear-Scaling Method for Density Functional Calculations

    Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology

    Jeffrey R. Reimers, Pages: 45–75, 2011

    Published Online : 5 JUL 2011, DOI: 10.1002/9780470930779.ch2

  19. Construction of accurate Kohn–Sham potentials for the lowest states of the helium atom: Accurate test of the ionization-potential theorem

    International Journal of Quantum Chemistry

    Volume 102, Issue 5, 2005, Pages: 1010–1017, I. Lindgren, S. Salomonson and F. Möller

    Version of Record online : 28 JAN 2005, DOI: 10.1002/qua.20530

  20. The Basic Machinery of Density Functional Programs

    A Chemist's Guide to Density Functional Theory, Second Edition

    Wolfram Koch, Max C. Holthausen, Pages: 93–116, 2001

    Published Online : 30 OCT 2001, DOI: 10.1002/3527600043.ch7