Implementation of the bisection sampling method in path integral simulations

Dan Thomas Major; Jiali Gao

doi:10.1016/j.jmgm.2005.04.002

Implementation of the bisection sampling method in path integral simulations

Dan Thomas Major
, Jiali Gao

University of Minnesota Twin Cities

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

56 Scopus citations

Abstract

A bisection sampling method is implemented in the framework of a quantized classical path algorithm to include nuclear quantum effects in path integral simulations. The present study examines the convergence of these calculations on two model systems with respect to the number of beads used in the polymer chain and the number of configurations both in free-particle sampling and in classical configuration sampling. The results will be useful for future studies of kinetic isotope effects in enzymatic reactions.

Original language	English
Pages (from-to)	121-127
Number of pages	7
Journal	Journal of Molecular Graphics and Modelling
Volume	24
Issue number	2
DOIs	https://doi.org/10.1016/j.jmgm.2005.04.002
State	Published - Oct 2005
Externally published	Yes

Bibliographical note

Funding Information:
The work is partially supported by the National Institutes of Health and by the Army High-Performance Computing Research Center (AHPCRC) under the auspices of the Department of the Army, Army Research Laboratory under DAAD19-01-2-0014. Dan T. Major thanks the Fulbright Foundation for financial support. We thank Prof. D. Ceperley for helpful discussions.

Funding

The work is partially supported by the National Institutes of Health and by the Army High-Performance Computing Research Center (AHPCRC) under the auspices of the Department of the Army, Army Research Laboratory under DAAD19-01-2-0014. Dan T. Major thanks the Fulbright Foundation for financial support. We thank Prof. D. Ceperley for helpful discussions.

Funders	Funder number
Fulbright Foundation
National Institutes of Health
Army Research Laboratory	DAAD19-01-2-0014

Keywords

Bisection sampling method
Path integral simulation
Polymer

Access to Document

10.1016/j.jmgm.2005.04.002

Cite this

@article{bad700964d9f41a8986539de3b4a93b4,

title = "Implementation of the bisection sampling method in path integral simulations",

abstract = "A bisection sampling method is implemented in the framework of a quantized classical path algorithm to include nuclear quantum effects in path integral simulations. The present study examines the convergence of these calculations on two model systems with respect to the number of beads used in the polymer chain and the number of configurations both in free-particle sampling and in classical configuration sampling. The results will be useful for future studies of kinetic isotope effects in enzymatic reactions.",

keywords = "Bisection sampling method, Path integral simulation, Polymer",

author = "Major, \{Dan Thomas\} and Jiali Gao",

note = "Funding Information: The work is partially supported by the National Institutes of Health and by the Army High-Performance Computing Research Center (AHPCRC) under the auspices of the Department of the Army, Army Research Laboratory under DAAD19-01-2-0014. Dan T. Major thanks the Fulbright Foundation for financial support. We thank Prof. D. Ceperley for helpful discussions.",

year = "2005",

month = oct,

doi = "10.1016/j.jmgm.2005.04.002",

language = "אנגלית",

volume = "24",

pages = "121--127",

journal = "Journal of Molecular Graphics and Modelling",

issn = "1093-3263",

publisher = "Elsevier Inc.",

number = "2",

}

TY - JOUR

T1 - Implementation of the bisection sampling method in path integral simulations

AU - Major, Dan Thomas

AU - Gao, Jiali

N1 - Funding Information: The work is partially supported by the National Institutes of Health and by the Army High-Performance Computing Research Center (AHPCRC) under the auspices of the Department of the Army, Army Research Laboratory under DAAD19-01-2-0014. Dan T. Major thanks the Fulbright Foundation for financial support. We thank Prof. D. Ceperley for helpful discussions.

PY - 2005/10

Y1 - 2005/10

N2 - A bisection sampling method is implemented in the framework of a quantized classical path algorithm to include nuclear quantum effects in path integral simulations. The present study examines the convergence of these calculations on two model systems with respect to the number of beads used in the polymer chain and the number of configurations both in free-particle sampling and in classical configuration sampling. The results will be useful for future studies of kinetic isotope effects in enzymatic reactions.

AB - A bisection sampling method is implemented in the framework of a quantized classical path algorithm to include nuclear quantum effects in path integral simulations. The present study examines the convergence of these calculations on two model systems with respect to the number of beads used in the polymer chain and the number of configurations both in free-particle sampling and in classical configuration sampling. The results will be useful for future studies of kinetic isotope effects in enzymatic reactions.

KW - Bisection sampling method

KW - Path integral simulation

KW - Polymer

UR - https://www.scopus.com/pages/publications/25444471816

U2 - 10.1016/j.jmgm.2005.04.002

DO - 10.1016/j.jmgm.2005.04.002

M3 - ???researchoutput.researchoutputtypes.contributiontojournal.article???

C2 - 15936231

AN - SCOPUS:25444471816

SN - 1093-3263

VL - 24

SP - 121

EP - 127

JO - Journal of Molecular Graphics and Modelling

JF - Journal of Molecular Graphics and Modelling

IS - 2

ER -

Implementation of the bisection sampling method in path integral simulations

Abstract

Bibliographical note

Funding

Keywords

Access to Document

Other files and links

Fingerprint

Cite this