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Calculating the density of states for large‐scale molecular systems
Author(s) -
Yang Chao,
Fukui Kazuhiko,
Sumpter Bobby G.,
Noid Donald W.,
Tuzun Robert E.
Publication year - 2000
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/1521-3919(20000801)9:7<428::aid-mats428>3.0.co;2-#
Subject(s) - bin , eigenvalues and eigenvectors , scale (ratio) , histogram , multiprocessing , matrix (chemical analysis) , constant (computer programming) , mathematics , algorithm , statistical physics , computer science , parallel computing , physics , chemistry , quantum mechanics , chromatography , artificial intelligence , image (mathematics) , programming language
We present a new method for calculating the density of states of large‐scale molecular systems. The new algorithm does not require calculation of all eigenvalues of the force constant matrix. The histogram for the eigenvalue distribution is constructed by performing a sequence of sparse LDL T matrix factorizations. Moreover, the entire calculation can be fully parallelized on a multiprocessor computer system.