Quantum-Monte-Carlo simulations on linear chains

Stefan N. Kreitmeier; Donald W. Noid; Bobby G. Sumpter

doi:10.1002/mats.1996.040050301

Quantum-Monte-Carlo simulations on linear chains

Stefan N. Kreitmeier
, Donald W. Noid
, Bobby G. Sumpter

Center for Nanophase Matls Sciences

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

7 Scopus citations

Abstract

The diffusion Quantum-Monte-Carlo method is applied to a set of coupled oscillators as a first approach to a polyethylene chain. The obtained energy eigenvalues are in good agreement with normal mode analysis. For chains shorter than 50 atoms a distinction between center oscillators and end oscillators is possible. For longer chains non-negligible deviations are discussed.

Original language	English
Pages (from-to)	365-380
Number of pages	16
Journal	Macromolecular Theory and Simulations
Volume	5
Issue number	3
DOIs	https://doi.org/10.1002/mats.1996.040050301
State	Published - May 1996

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10.1002/mats.1996.040050301

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title = "Quantum-Monte-Carlo simulations on linear chains",

abstract = "The diffusion Quantum-Monte-Carlo method is applied to a set of coupled oscillators as a first approach to a polyethylene chain. The obtained energy eigenvalues are in good agreement with normal mode analysis. For chains shorter than 50 atoms a distinction between center oscillators and end oscillators is possible. For longer chains non-negligible deviations are discussed.",

author = "Kreitmeier, \{Stefan N.\} and Noid, \{Donald W.\} and Sumpter, \{Bobby G.\}",

year = "1996",

month = may,

doi = "10.1002/mats.1996.040050301",

language = "English",

volume = "5",

pages = "365--380",

journal = "Macromolecular Theory and Simulations",

issn = "1022-1344",

publisher = "Wiley-VCH Verlag",

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T1 - Quantum-Monte-Carlo simulations on linear chains

AU - Kreitmeier, Stefan N.

AU - Noid, Donald W.

AU - Sumpter, Bobby G.

PY - 1996/5

Y1 - 1996/5

N2 - The diffusion Quantum-Monte-Carlo method is applied to a set of coupled oscillators as a first approach to a polyethylene chain. The obtained energy eigenvalues are in good agreement with normal mode analysis. For chains shorter than 50 atoms a distinction between center oscillators and end oscillators is possible. For longer chains non-negligible deviations are discussed.

AB - The diffusion Quantum-Monte-Carlo method is applied to a set of coupled oscillators as a first approach to a polyethylene chain. The obtained energy eigenvalues are in good agreement with normal mode analysis. For chains shorter than 50 atoms a distinction between center oscillators and end oscillators is possible. For longer chains non-negligible deviations are discussed.

UR - https://www.scopus.com/pages/publications/0030535873

U2 - 10.1002/mats.1996.040050301

DO - 10.1002/mats.1996.040050301

M3 - Article

AN - SCOPUS:0030535873

SN - 1022-1344

VL - 5

SP - 365

EP - 380

JO - Macromolecular Theory and Simulations

JF - Macromolecular Theory and Simulations

IS - 3

ER -

Quantum-Monte-Carlo simulations on linear chains

Abstract

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