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  • Computational Chemistry and Molecular Modeling  (2)
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  • 1
    Digitale Medien
    Digitale Medien
    A quantum monte carlo simulation of the two-dimensional H2 molecule (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 401-410 
    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: The problems connected with the simulation by the diffusion quantum Monte Carlo method of atomic and molecular systems in the two-dimensional (2D) space have been investigated on the 1 2S and 2 2S states of the hydrogen atom and on the 1 1S and 1 3S states of the helium atom, assuming r-1 Coulomb interactions between the particles. The potential surface of the 1Σg+ state of the 2D hydrogen molecule has been calculated in the range 0.1-1.5 bohr: A dissociation energy of 1.2703 Hartrees is found at the equilibrium distance of 0.3639 bohr. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560500604
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 2
    Digitale Medien
    Digitale Medien
    Wave-function optimization by least-squares fitting of the exact wave function sampled by quantum Monte Carlo (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 321-325 
    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: The sampling of the exact solution of the Schrödinger equation by quantum Monte Carlo methods allows one to solve the problem of the optimization of linear and nonlinear parameters of a trial wave function by minimization of the distance to the exact wave function in Hilbert space even for those systems whose exact wave function is unknown. The overlap integrals between the basis functions and the exact wave function can be easily estimated within the quantum Monte Carlo formalism. Several observables of the helium atom ground state, computed both within the orbital approximation and by an explicitly correlated basis set, evidence the overall goodness of the wave function optimized according to this criterion. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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    Artikel (Nationallizenzen)
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