Modernizing the core quantum chemistry algorithms

Date
2012-01-01
Authors
Asadchev, Andrey
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Research Projects
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Chemistry
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Abstract

This document covers the basics of computational chemistry and how using the modern programming techniques the theory can be efficiently implemented on digital computers.

The computer implementations are developed from the core two-electron integrals to many-body and coupled cluster algorithms. A particular attention is paid to the physical constraints of he computer resources and the emergence of the novel architectures.

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Keywords
Chemistry, Computational, Quantum
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