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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title = "Calculating the density of states for large-scale molecular systems",

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.",

author = "Chao Yang and Kazuhiko Fukui and Sumpter, \{Bobby G.\} and Noid, \{Donald W.\} and Tuzun, \{Robert E.\}",

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AU - Fukui, Kazuhiko

AU - Sumpter, Bobby G.

AU - Noid, Donald W.

AU - Tuzun, Robert E.

PY - 2000

Y1 - 2000

N2 - 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.

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.

UR - https://www.scopus.com/pages/publications/0033646883

U2 - 10.1002/1521-3919(20000801)9:7<428::aid-mats428>3.0.co;2-%23

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

M3 - Article

AN - SCOPUS:0033646883

SN - 1022-1344

VL - 9

SP - 428

EP - 432

JO - Macromolecular Theory and Simulations

JF - Macromolecular Theory and Simulations

IS - 7

ER -

Calculating the density of states for large-scale molecular systems

Abstract

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