Titlebook: Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules; Mireille Defranceschi,Joseph Delhalle Boo

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A Momentum Space Approach to Improve , Hartree-Fock Results Based on the LCAO-GTF Approximationh have inherent deficiencies. A preliminary study toward a systematic use of the iteration-variation method expressed in momentum space to improve molecular properties calculated at the Hartree-Fock level by standard quantum chemistry methods is presented. The results obtained for the hydrogen atom,

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M?ller Plesset Calculations with Explicitly Correlated Wave Functionspendent pair correlation functions, which takes care of the correlation cusp. The calculated second-order pair energies are accurate to within a few millihartree in comparison with the estimated exact values. In particular, second-order energies of 425.1, 819.0, 360.3 and 265.9 mE. have been obtaine

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Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules

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1389-2185 op on : " Numerical Determination of the Electronic Structure of Atoms, Diatomic and Poly atomic Molecules" was held at Versailles (France) from April 17th till978-94-010-7547-3978-94-009-2329-4Series ISSN 1389-2185

果仁

Basic Mathematical Properties of Electronic Wave Functions in Momentum Spacehe Schr?dinger equation in momentum space is discussed and singular points for the amplitudes are located. An exact local potential is described and the associated amplitude is examined. Other examples illustrating the importance of complex function theory in momentum space are described.

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碎石

Computational Strategies and New Applications in Green’s Function Monte CarloThe computational algorithm of the short-time fixed-node Green’s function Monte Carlo method is discussed, and applications of the method to the study of small atomic and molecular systems, electron-positron systems and electron-hole pairs in semiconductor crystallites are reviewed.