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Modern Methods and Algorithms of Quantum Chemistry

Modern Methods and Algorithms of Quantum Chemistry
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Url: http://www2.fz-juelich.de/nic-series/Volume1/
Format: Ps,Pdf
Category: Quantum Chemistry
Clicks: 1634

Description
Contents: Industrial challenges for quantum chemistry; Methods to calculate the properties of large molecules; Parallel programming models, tools and performance analysis; Basic numerical libraries for parallel systems; Tools for parallel quantum chemistry software; Ab Initio Methods for Electron; Correlation in Molecules; Gaussian geminals; Direct solvers for symmetric eigenvalue problems; Semiempirical methods; Hydrid quantum mechanics/molecular mechanics approaches; Subspace methods for sparse eigenvalue problems; Computing derivatives of computer programs; Ab initio molecular dynamics: Theory and Implementation; Relativistic electronic-structure calculations for molecules; Effective core potentials; Tensor concepts in electronic structure theory.

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