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Science / Atoms in molecules / Crystal / Electron localization function / Molecular dynamics / Grid method multiplication / Chemistry / Chemical bonding / Quantum chemistry


A grid-based Bader analysis algorithm without lattice bias
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Document Date: 2009-03-19 23:26:16

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File Size: 645,61 KB

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City

Manchester / Berlin / Pittsburgh / Sanville / New York / /

Company

Oxford University Press / IOP Publishing Ltd / Hess / Hafner J 1993 Ab / /

Country

United Kingdom / /

Currency

USD / /

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Facility

University of Texas / Loughborough University / The University of Texas / /

IndustryTerm

large systems / tree search / condensed phase systems / grid-based algorithm / constrained density-fitting algorithm / plane wave energy cutoff / eV energy cutoff / Early algorithms / solidstate systems / near-grid algorithm / constrained grid-based algorithm / molecular systems / /

Organization

University of Texas at Austin / National Science Foundation / Loughborough University / Texas Advanced Computing Center / Department of Chemistry and Biochemistry / Oxford University / Welch Foundation / Department of Mathematical Sciences / /

Person

Each Bader / Van Alsenoy / /

Product

B 47 / /

ProvinceOrState

Texas / /

Technology

The Bader analysis algorithm / constrained grid-based algorithm / partitioning algorithm / 2003 An algorithm / modified algorithm / grid-based algorithm / grid-based Bader analysis algorithm / near-grid algorithm / constrained density-fitting algorithm / /

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http /

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