Titlebook: Mathematical Models and Methods for Ab Initio Quantum Chemistry; Mireille Defranceschi,Claude Bris Book 2000 Springer-Verlag Berlin Heidel

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Examples of hidden numerical tricks in a solid state determination of electronic structure. of pseudo-potentials or the selection of k-points are examined in details as well as the subsequent numerical tricks occuring in the calculations, e.g. in geometry optimizations. Finally, results regarding an apatitic mineral are reported and orders of magnitudE‘ of the expected accuracy are provided.

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Quaternion symmetry of the Dirac equationThese considerations lead to the formulation of a symmetry scheme that automatically provides maximum point group and time reversal symmetry reduction in the solution of the Dirac equation in the finite basis approximation.

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Quantum mechanical models for systems in solutiontions such as the search for the best geometry and the evaluation of molecular response properties in solution. In this context some comments on the eventual inclusion of dynamical aspects are also reported.

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Book 2000oted to the mathematical aspects and the numerical aspects of Quantum Chemistry. Our goal was to bring together scientists from different communities, namely mathematicians, experts at numerical analysis and computer science, chemists, just to see whether this heterogeneous set of lecturers can prod

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Mathematical Models and Methods for Ab Initio Quantum Chemistry

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A pedagogical introduction to Quantum Monte-Carlovery recently introduced optimal version of SRMC is also discussed. Finally, two methods for accelerating QMC calculations are sketched: (a) the use of integrated Poisson processes to speed up the dynamics (b) the introduction of “renormalized” or “improved” estimators to decrease the statistical fl

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