Calculating the density of states for large-scale molecular systems

Authors
Yang, C Fukui, K Sumpter, BG Noid, DW Tuzun, RE
Citation
C. Yang et al., Calculating the density of states for large-scale molecular systems, MACROMOL TH, 9(7), 2000, pp. 428-432
Citations number
26
Categorie Soggetti
Organic Chemistry/Polymer Science
Journal title
MACROMOLECULAR THEORY AND SIMULATIONS
ISSN journal
10221344 → ACNP
Volume
9
Issue
7
Year of publication
2000
Pages
428 - 432
Database
ISI
SICI code
1022-1344(20000911)9:7<428:CTDOSF>2.0.ZU;2-G
Abstract
We present a new method for calculating the density of states of large-scal e 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 LDLT matrix factorizations. Moreover, the entire calculation can be fully parallelized on a multi-processor computer system.