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  • 1995-1999  (4)
  • Atomic, Molecular and Optical Physics  (4)
  • 1
    Digitale Medien
    Digitale Medien
    Light cone hamiltonian in quantum chemistry: Gaussian basis representation for quantum electrodynamics (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 56 (1995), S. 277-282 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A rational, closed-form Hamiltonian formulation of quantum electrodynamics is presented in a Gaussian basis representation, obtained using a discretized light-cone field quantization method. This approach illustrates the possibility that traditional methods of quantum chemistry may become applicable for the nonperturbative treatment of problems currently accessible only perturbatively if at all, as for example relativistic many-electron interactions in atoms and molecules. © 1995 John Wiley & Sons, Inc.
    Zusätzliches Material: 2 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560560830
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  • 2
    Digitale Medien
    Digitale Medien
    Improved correlation energy functional (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 59 (1996), S. 3-6 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Irregularities in the connection of the high- and low-density forms of the Perdew-Zunger correlation energy functional lead to computational difficulties that are removed by a new parametrization. These parametrizations and a number of other correlation functionals are compared and discussed. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 5 Tab.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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    Artikel (Nationallizenzen)
  • 3
    Digitale Medien
    Digitale Medien
    Critical study of plane-wave density-functional methods for extended systems (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 56 (1995), S. 235-239 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Calculations on simple systems can be used to study the convergence rates of plane-wave expansions in density-functional methods, to confirm their correctness and numerical stability, and to assess their sensitivity to choice of exchange-correlation functionals and pseudopotentials. This initial communication compares three sets of results on a crystal of noninteracting hydrogen atoms: those obtained from a code we developed for the purpose of making such studies; those generated from the CASTEP code (distributed by Molecular Simulations, Inc.); and those from the PLANE_WAVE code (distributed by Biosym Technologies, Inc.). © 1995 John Wiley & Sons, Inc.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560560825
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 4
    Digitale Medien
    Digitale Medien
    Sinc collocation in quantum chemistry: Solving the planar coulomb Schrödinger equation (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 1311-1318 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Dirac bra-ket notation is introduced for the Whittaker cardinal (Sinc) functions and a previously unreported completeness relation for these quantities is presented and derived. With the use of this completeness relation it becomes simple to transform to a Sinc-basis the eigenvalue equations arising from a light-cone quantization of field theory or the similar equations occurring in nonrelativistic quantum mechanics. The simplicity and power of Sinc-function expansions is illustrated by computation of the eigenvalues and eigenfunctions of the position-space planar Coulomb equation, a problem for which convergence has not been achieved by a variety of other computational methods. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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