By Henry F. Schaefer III
For every of a hundred and fifty landmark papers in ab initio molecular digital constitution equipment, the writer presents a lucid remark. the first concentration is method, instead of specific chemical difficulties. the chosen papers current very important tools and illustrate their effectiveness in predicting quite a few chemical phenomena. 1984 variation.
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Additional info for Quantum Chemistry: The Development of Ab Initio Methods in Molecular Electronic Structure Theory
Sample text
51, 2422-2425 (1983) The biexciton bound complex of two electrons and two holes is equivalent to the hydrogen molecule with different masses0 and it can be treated in the same way as the hydrogen molecule by QMC methods. For equal electron and proton masses the complex is equivalent to a positronium molecule. The authors applied simple diffusion QMC with importance sampling to calculate ground-state energies of biexcitons for a range of electron-to-hole mass ratios a = me/irih. The full four-body problem was treated with positive and negative charges of unity interacting with Coulomb potentials.
Phys. Lett. 320, 549 (2000). 24 26 P. J. REYNOLDS, D. M. CEPERLEY, B. J. ALDER, & W. A. LESTER, JR. Fixed-node quantum Monte Carlo for molecules J. Chem. Phys. 77, 5593-5603 (1982) This paper extends earlier calculations for the molecules H2 and LiH, and it increases the range to six and ten electrons with calculations for Li2 and H 2 O. The calculations were carried out with importance sampling using trial functions consisting of Slater determinants multiplied by Jastrow factors. For each system the expectation values of the energies for the trial functions were somewhat higher than those of the best configuration interaction calculations available at the time, but the fixed-node diffusion energies were significantly lower.
B. ANDERSON Quantum chemistry by random walk. £+, Be 1S J. Chem. Phys. 65, 4121-4127 (1976) Applications of a fixed-node method for treating the node problem for excited states and for many-electron ground states were explored in this study. For cases of several particles in wells of one dimension and for the helium atom, the excited atom H 2P, the excited molecule H2 3E^ , the many-electron system linear H4 1^J", and the atom Be 15, it was shown that the antisymmetry requirements of the Pauli principle could be satisfied by the imposition of boundary conditions on the wavefunction.