Search Results

There are 9820 results for: content related to: Fourteen easy lessons in density functional theory

  1. Ab-initio simulations of materials using VASP: Density-functional theory and beyond

    Journal of Computational Chemistry

    Volume 29, Issue 13, October 2008, Pages: 2044–2078, Jürgen Hafner

    Version of Record online : 11 JUL 2008, DOI: 10.1002/jcc.21057

  2. Molecular and solid-state tests of density functional approximations: LSD, GGAs, and meta-GGAs

    International Journal of Quantum Chemistry

    Volume 75, Issue 4-5, 1999, Pages: 889–909, Stefan Kurth, John P. Perdew and Peter Blaha

    Version of Record online : 29 OCT 1999, DOI: 10.1002/(SICI)1097-461X(1999)75:4/5<889::AID-QUA54>3.0.CO;2-8

  3. Approximate Density Functionals: Which Should I Choose?

    Standard Article

    Encyclopedia of Inorganic Chemistry

    Dmitrij Rappoport, Nathan R. M. Crawford, Filipp Furche and Kieron Burke

    Published Online : 15 SEP 2009, DOI: 10.1002/0470862106.ia615

  4. Real-space analysis of the exchange-correlation energy

    International Journal of Quantum Chemistry

    Volume 56, Issue 4, 15 November 1995, Pages: 199–210, Kieron Burke and John P. Perdew

    Version of Record online : 21 SEP 2004, DOI: 10.1002/qua.560560403

  5. Approximate Density Functionals: Which Should I Choose?

    Standard Article

    Encyclopedia of Inorganic and Bioinorganic Chemistry

    Dmitrij Rappoport, Nathan R. M. Crawford, Filipp Furche and Kieron Burke

    Published Online : 15 DEC 2011, DOI: 10.1002/9781119951438.eibc0380

  6. Comparison shopping for a gradient-corrected density functional

    International Journal of Quantum Chemistry

    Volume 57, Issue 3, 5 February 1996, Pages: 309–319, John P. Perdew and Kieron Burke

    Version of Record online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1996)57:3<309::AID-QUA4>3.0.CO;2-1

  7. Unambiguous exchange–correlation energy density for Hooke's atom

    International Journal of Quantum Chemistry

    Volume 70, Issue 4-5, 1998, Pages: 583–589, Kieron Burke, Federico G. Cruz and Kin-Chung Lam

    Version of Record online : 7 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1998)70:4/5<583::AID-QUA4>3.0.CO;2-R

  8. You have free access to this content
    Semilocal density functionals and constraint satisfaction

    International Journal of Quantum Chemistry

    Volume 116, Issue 11, June 5, 2016, Pages: 847–851, John P. Perdew, Jianwei Sun, Richard M. Martin and Bernard Delley

    Version of Record online : 2 MAR 2016, DOI: 10.1002/qua.25100

  9. An Introduction to the Theory of Crystalline Elemental Solids and their Surfaces

    Surface and Interface Science, Volume 1: Concepts and Methods

    Angelos Michaelides, Matthias Scheffler, Pages: 13–72, 2014

    Published Online : 21 NOV 2014, DOI: 10.1002/9783527680535.ch2

  10. Role of the exchange–correlation energy: Nature's glue

    International Journal of Quantum Chemistry

    Volume 77, Issue 5, 2000, Pages: 814–818, Stefan Kurth and John P. Perdew

    Version of Record online : 15 MAR 2000, DOI: 10.1002/(SICI)1097-461X(2000)77:5<814::AID-QUA3>3.0.CO;2-F

  11. Role of Chaperone Proteins in AHR Function

    The AH Receptor in Biology and Toxicology

    Iain A. Murray, Gary H. Perdew, Pages: 47–61, 2011

    Published Online : 10 NOV 2011, DOI: 10.1002/9781118140574.ch3

  12. Which density functional is close to CCSD accuracy to describe geometry and interaction energy of small noncovalent dimers? A benchmark study using Gaussian09

    Journal of Computational Chemistry

    Volume 34, Issue 15, 5 June 2013, Pages: 1341–1353, Karunakaran Remya and Cherumuttathu H. Suresh

    Version of Record online : 1 MAR 2013, DOI: 10.1002/jcc.23263

  13. Testing the broad applicability of the PBEint GGA functional and its one-parameter hybrid form

    International Journal of Quantum Chemistry

    Volume 113, Issue 5, 5 March 2013, Pages: 673–682, E. Fabiano, Lucian A. Constantin and F. Della Sala

    Version of Record online : 12 MAR 2012, DOI: 10.1002/qua.24042

    Corrected by:

    Erratum: Erratum: Testing the broad applicability of the PBEint GGA functional and its one-parameter hybrid form

    Vol. 113, Issue 10, 1600, Version of Record online: 17 FEB 2013

  14. Density Functional Theory for Transition Metal Chemistry: The Case of a Water-Splitting Ruthenium Cluster

    Modeling of Molecular Properties

    Maren Podewitz, Thomas Weymuth, Markus Reiher, Pages: 137–163, 2011

    Published Online : 19 SEP 2011, DOI: 10.1002/9783527636402.ch10

  15. Adiabatic connection approach to density functional theory of electronic systems

    International Journal of Quantum Chemistry

    Volume 93, Issue 3, 2003, Pages: 166–190, A. Savin, F. Colonna and R. Pollet

    Version of Record online : 5 MAR 2003, DOI: 10.1002/qua.10551

  16. Virial exchange–correlation energy density in Hooke's atom

    International Journal of Quantum Chemistry

    Volume 69, Issue 4, 1998, Pages: 533–540, Kin-Chung Lam, Federico G. Cruz and Kieron Burke

    Version of Record online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1998)69:4<533::AID-QUA10>3.0.CO;2-0

  17. Laplacian-based models for the exchange energy

    International Journal of Quantum Chemistry

    Volume 112, Issue 24, 15 December 2012, Pages: 3796–3806, A. C. Cancio, Chris E. Wagner and Shaun A. Wood

    Version of Record online : 26 JUN 2012, DOI: 10.1002/qua.24230

  18. Noncovalent Interactions in Density Functional Theory

    Reviews in Computational Chemistry, Volume 29

    Gino A. DiLabio, Alberto Otero-de-la-Roza, Pages: 1–97, 2016

    Published Online : 6 MAY 2016, DOI: 10.1002/9781119148739.ch1

  19. 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

    Version of Record online : 26 JUN 2012, DOI: 10.1002/qua.24256

  20. Accurate Treatment of Solids with the HSE Screened Hybrid

    Advanced Calculations for Defects in Materials: Electronic Structure Methods

    Thomas M. Henderson, Joachim Paier, Gustavo E. Scuseria, Pages: 97–110, 2011

    Published Online : 18 JUN 2011, DOI: 10.1002/9783527638529.ch6