QUANTUM-MONTE-CARLO SIMULATIONS ON LINEAR-CHAINS

Authors
KREITMEIER SN NOID DW SUMPTER BG
Citation
Sn. Kreitmeier et al., QUANTUM-MONTE-CARLO SIMULATIONS ON LINEAR-CHAINS, Macromolecular theory and simulations, 5(3), 1996, pp. 365-380
Citations number
21
Categorie Soggetti
Polymer Sciences
Journal title
Macromolecular theory and simulations → ACNP
ISSN journal
10221344
Volume
5
Issue
3
Year of publication
1996
Pages
365 - 380
Database
ISI
SICI code
1022-1344(1996)5:3<365:QSOL>2.0.ZU;2-D
Abstract
The diffusion Quantum-Monte-Carlo method is applied to a set of couple d oscillators as a first approach to a polyethylene chain. The obtaine d energy eigenvalues are in good agreement with normal mode analysis. For chains shorter than 50 atoms a distinction between center oscillat ors and end oscillators is possible. For longer chains non-negligible deviations are discussed.