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There are 29936 results for: content related to: Density-functional theory in glass chemistry

  1. Hardness conservation as a new transferability criterion: Application to fully nonlocal pseudopotentials

    International Journal of Quantum Chemistry

    Volume 61, Issue 3, 1997, Pages: 421–427, A. Filippetti, A. Satta, David Vanderbilt and W. Zhong

    Version of Record online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1997)61:3<421::AID-QUA9>3.0.CO;2-Y

  2. Large-Scale Plane-Wave-Based Density Functional Theory: Formalism, Parallelization, and Applications

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

    Eric Bylaska, Kiril Tsemekhman, Niranjan Govind, Marat Valiev, Pages: 77–116, 2011

    Published Online : 5 JUL 2011, DOI: 10.1002/9780470930779.ch3

  3. Electronic structure of zintl phase compounds by nonlinear optimization

    International Journal of Quantum Chemistry

    Volume 34, Issue S22, 12/19 March 1988, Pages: 219–223, C. Woodward, R. Benedek and B. I. Min

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560340825

  4. Critical study of plane-wave density-functional methods for extended systems

    International Journal of Quantum Chemistry

    Volume 56, Issue S29, 25 February/4 March 1995, Pages: 235–239, Frank E. Harris and Antonios G. Koures

    Version of Record online : 21 SEP 2004, DOI: 10.1002/qua.560560825

  5. Ab initio molecular calculations with pseudopotentials: calculations of double-zeta quality on BeH2, BH3, CH4, and C2H6

    International Journal of Quantum Chemistry

    Volume 15, Issue 6, June 1979, Pages: 559–566, R. Gáspár and R. Gáspáar Jr.

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560150602

  6. Real-space multigrid methods for large-scale electronic structure problems

    International Journal of Quantum Chemistry

    Volume 65, Issue 5, 1997, Pages: 531–543, J. Bernholc, E. L. Briggs, D. J. Sullivan, C. J. Brabec, M. Buongiorno Nardelli, K. Rapcewicz, C. Roland and M. Wensell

    Version of Record online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1997)65:5<531::AID-QUA18>3.0.CO;2-5

  7. Local Density Approximation Total Energy Calculations for Silica and Titania Structure and Defects

    Journal of the American Ceramic Society

    Volume 73, Issue 11, November 1990, Pages: 3247–3250, Douglas C. Allan and Michael P. Teter

    Version of Record online : 8 MAR 2005, DOI: 10.1111/j.1151-2916.1990.tb06445.x

  8. A comparative study on the structure of M2Se and M2I+ (M = Ag, Au) using pseudopotentials and full Ab initio methods

    International Journal of Quantum Chemistry

    Volume 52, Issue 1, 15 September 1994, Pages: 1–8, Pere Alemany, Juan J. Novoa and Lars Bengtsson

    Version of Record online : 21 SEP 2004, DOI: 10.1002/qua.560520102

  9. Fifty years of pseudopotentials

    International Journal of Quantum Chemistry

    Volume 24, Issue S17, 3/12 March 1983, Pages: 583–595, Marvin L. Cohen

    Version of Record online : 9 JUL 2009, DOI: 10.1002/qua.560240862

  10. Structure and Energetics of Alumina Surfaces Calculated from First Principles

    Journal of the American Ceramic Society

    Volume 77, Issue 2, February 1994, Pages: 335–338, Ioannis Manassidis and Michael J. Gillan

    Version of Record online : 8 MAR 2005, DOI: 10.1111/j.1151-2916.1994.tb07000.x

  11. Combination of pseudopotentials and density functionals

    International Journal of Quantum Chemistry

    Volume 19, Issue 1, January 1981, Pages: 113–130, H. Preuss, H. Stoll, U. Wedig and Th. Krüger

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560190111

  12. On the Use of Pseudopotentials in the Quantum Theory of Atoms and Molecules

    Advances in Chemical Physics, Volume 16

    John D. Weeks, Andrew Hazi, Stuart A. Rice, Pages: 283–342, 2007

    Published Online : 14 MAR 2007, DOI: 10.1002/9780470143612.ch6

  13. Three real-space discretization techniques in electronic structure calculations

    physica status solidi (b)

    Volume 243, Issue 5, April 2006, Pages: 1016–1053, T. Torsti, T. Eirola, J. Enkovaara, T. Hakala, P. Havu, V. Havu, T. Höynälänmaa, J. Ignatius, M. Lyly, I. Makkonen, T. T. Rantala, J. Ruokolainen, K. Ruotsalainen, E. Räsänen, H. Saarikoski and M. J. Puska

    Version of Record online : 14 MAR 2006, DOI: 10.1002/pssb.200541348

  14. The First-Principles Calculation of the Norm-Conserving Non-Local Singular Atomic Pseudopotentials

    physica status solidi (b)

    Volume 121, Issue 1, 1 January 1984, Pages: 265–274, E. V. Chulkov, I. Yu. Sklyadneva and V. E. Panin

    Version of Record online : 10 FEB 2006, DOI: 10.1002/pssb.2221210128

  15. Ab initio molecular fragment calculations with pseudopotentials: Hydrocarbon calculations of double-zeta quality

    International Journal of Quantum Chemistry

    Volume 15, Issue 6, June 1979, Pages: 567–578, R. Gáspár Jr. and R. Gáspár

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560150603

  16. Extended Gaussian-type valence basis sets for calculations involving nonempirical core pseudopotentials. II. PS-21 G Basis for Li to Ca and Ga to Kr atoms

    International Journal of Quantum Chemistry

    Volume 42, Issue 3, 5 May 1992, Pages: 509–521, Y. Hannachi, J. C. Barthelat, L.-H. Jolly, B. Silvi and Y. Bouteiller

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560420312

  17. DFT-LDA pseudopotentials in quantum Monte Carlo

    International Journal of Quantum Chemistry

    Volume 61, Issue 2, 1997, Pages: 295–302, M. Menchi and A. Bosin

    Version of Record online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1997)61:2<295::AID-QUA12>3.0.CO;2-B

  18. Basis set study in pseudopotential method

    International Journal of Quantum Chemistry

    Volume 28, Issue S19, 18/23 March 1985, Pages: 279–284, R. Gáspár and R. Gáspár Jr.

    Version of Record online : 19 JUN 2009, DOI: 10.1002/qua.560280827

  19. Ab initio molecular calculations with pseudopotentials: Higher quality calculations on Li2, LiH, and BeH2

    International Journal of Quantum Chemistry

    Volume 22, Issue 2, August 1982, Pages: 421–427, R. Gáspár and R. Gáspár Jr.

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560220217

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    Real-time quantum chemistry

    International Journal of Quantum Chemistry

    Volume 113, Issue 1, 5 January 2013, Pages: 8–20, Moritz P. Haag and Markus Reiher

    Version of Record online : 12 OCT 2012, DOI: 10.1002/qua.24336