Force-sampling methods for density distributions as instances of mapped averaging

Apoorva Purohit; Andrew J. Schultz; David A. Kofke

doi:10.1080/00268976.2019.1572243

Force-sampling methods for density distributions as instances of mapped averaging

Apoorva Purohit
, Andrew J. Schultz
, David A. Kofke

Department of Chemical and Biological Engineering

SUNY Buffalo

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

21 Scopus citations

Abstract

We show that two recently proposed methods for computing singlet and pair density distributions without histograms are particular implementations of the general mapped-averaging framework for deriving alternative ensemble averages for physical properties.

Original language	English
Pages (from-to)	2822-2829
Number of pages	8
Journal	Molecular Physics
Volume	117
Issue number	20
DOIs	https://doi.org/10.1080/00268976.2019.1572243
State	Published - Oct 18 2019

Keywords

Statistical mechanics
density distributions
mapped averaging

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10.1080/00268976.2019.1572243

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title = "Force-sampling methods for density distributions as instances of mapped averaging",

abstract = "We show that two recently proposed methods for computing singlet and pair density distributions without histograms are particular implementations of the general mapped-averaging framework for deriving alternative ensemble averages for physical properties.",

keywords = "Statistical mechanics, density distributions, mapped averaging",

author = "Apoorva Purohit and Schultz, \{Andrew J.\} and Kofke, \{David A.\}",

note = "Publisher Copyright: {\textcopyright} 2019, {\textcopyright} 2019 Informa UK Limited, trading as Taylor \& Francis Group.",

year = "2019",

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doi = "10.1080/00268976.2019.1572243",

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journal = "Molecular Physics",

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T1 - Force-sampling methods for density distributions as instances of mapped averaging

AU - Purohit, Apoorva

AU - Schultz, Andrew J.

AU - Kofke, David A.

PY - 2019/10/18

Y1 - 2019/10/18

N2 - We show that two recently proposed methods for computing singlet and pair density distributions without histograms are particular implementations of the general mapped-averaging framework for deriving alternative ensemble averages for physical properties.

AB - We show that two recently proposed methods for computing singlet and pair density distributions without histograms are particular implementations of the general mapped-averaging framework for deriving alternative ensemble averages for physical properties.

KW - Statistical mechanics

KW - density distributions

KW - mapped averaging

UR - https://www.scopus.com/pages/publications/85060783884

U2 - 10.1080/00268976.2019.1572243

DO - 10.1080/00268976.2019.1572243

M3 - Article

AN - SCOPUS:85060783884

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VL - 117

SP - 2822

EP - 2829

JO - Molecular Physics

JF - Molecular Physics

IS - 20

ER -

Force-sampling methods for density distributions as instances of mapped averaging

Abstract

Keywords

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