Calculating the density of states for large-scale molecular systems

Chao Yang; Kazuhiko Fukui; Bobby G. Sumpter; Donald W. Noid; Robert E. Tuzun

doi:10.1002/1521-3919(20000801)9:7<428::aid-mats428>3.0.co;2-%23

Calculating the density of states for large-scale molecular systems

Chao Yang, Kazuhiko Fukui, Bobby G. Sumpter, Donald W. Noid, Robert E. Tuzun

Center for Nanophase Matls Sciences

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

Abstract

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 matrix factorizations. Moreover, the entire calculation can be fully parallelized on a multi-processor computer system.

Original language	English
Pages (from-to)	428-432
Number of pages	5
Journal	Macromolecular Theory and Simulations
Volume	9
Issue number	7
DOIs	https://doi.org/10.1002/1521-3919(20000801)9:7<428::aid-mats428>3.0.co;2-%23
State	Published - 2000

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10.1002/1521-3919(20000801)9:7<428::aid-mats428>3.0.co;2-%23

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abstract = "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 matrix factorizations. Moreover, the entire calculation can be fully parallelized on a multi-processor computer system.",

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AU - Noid, Donald W.

AU - Tuzun, Robert E.

PY - 2000

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AB - 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 matrix factorizations. Moreover, the entire calculation can be fully parallelized on a multi-processor computer system.

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JF - Macromolecular Theory and Simulations

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Calculating the density of states for large-scale molecular systems

Abstract

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