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Theoretical Chemistry Accounts, volume 137, issue 11, publication number 140

A reversible numerical integrator of the isokinetic equations of motion

Laikov Dimitri ¹

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Chemistry department, Moscow State University, Moscow, Russia |

Publication type: Journal Article

Publication date: 2018-10-19

Springer Nature

Journal: Theoretical Chemistry Accounts

Quartile SCImago

Quartile WOS

Impact factor: 1.7

ISSN: 1432881X, 14322234

DOI: 10.1007/s00214-018-2344-7

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Physical and Theoretical Chemistry

Abstract

An explicit second-order numerical method to integrate the isokinetic equations of motion is derived by fitting circular arcs through every three consecutive points of the discretized trajectory, so that the tangent and the curvature satisfy the equations exactly at every central point. This scheme is reversible and robust, and allows an adaptive step size control. Its performance is tested by computing the thermodynamic properties of simple pair potential models, and its chemical application is shown for the global search for stable structures, using canonical sampling and energy minimization, of hydrogen-bonded molecular clusters.

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Citations by journals

	1 2
Physical Chemistry Chemical Physics	Physical Chemistry Chemical Physics, 2, 25% Physical Chemistry Chemical Physics 2 publications, 25%
Journal of Organic Chemistry	Journal of Organic Chemistry, 1, 12.5% Journal of Organic Chemistry 1 publication, 12.5%
Molecules	Molecules, 1, 12.5% Molecules 1 publication, 12.5%
Journal of Computational Chemistry	Journal of Computational Chemistry, 1, 12.5% Journal of Computational Chemistry 1 publication, 12.5%
Chemistry - A European Journal	Chemistry - A European Journal, 1, 12.5% Chemistry - A European Journal 1 publication, 12.5%
Journal of Physical Chemistry A	Journal of Physical Chemistry A, 1, 12.5% Journal of Physical Chemistry A 1 publication, 12.5%
Chemical Communications	Chemical Communications, 1, 12.5% Chemical Communications 1 publication, 12.5%
	1 2

Citations by publishers

	1 2 3
Royal Society of Chemistry (RSC)	Royal Society of Chemistry (RSC), 3, 37.5% Royal Society of Chemistry (RSC) 3 publications, 37.5%
American Chemical Society (ACS)	American Chemical Society (ACS), 2, 25% American Chemical Society (ACS) 2 publications, 25%
Wiley	Wiley, 2, 25% Wiley 2 publications, 25%
Multidisciplinary Digital Publishing Institute (MDPI)	Multidisciplinary Digital Publishing Institute (MDPI), 1, 12.5% Multidisciplinary Digital Publishing Institute (MDPI) 1 publication, 12.5%
	1 2 3

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Laikov D. A reversible numerical integrator of the isokinetic equations of motion // Theoretical Chemistry Accounts. 2018. Vol. 137. No. 11. 140

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Laikov D. A reversible numerical integrator of the isokinetic equations of motion // Theoretical Chemistry Accounts. 2018. Vol. 137. No. 11. 140

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RIS Copy

TY - JOUR

DO - 10.1007/s00214-018-2344-7

UR - https://doi.org/10.1007%2Fs00214-018-2344-7

TI - A reversible numerical integrator of the isokinetic equations of motion

T2 - Theoretical Chemistry Accounts

AU - Laikov, Dimitri

PY - 2018

DA - 2018/10/19 00:00:00

PB - Springer Nature

IS - 11

VL - 137

SN - 1432-881X

SN - 1432-2234

ER -

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BibTex Copy

@article{2018_Laikov,

author = {Dimitri Laikov},

title = {A reversible numerical integrator of the isokinetic equations of motion},

journal = {Theoretical Chemistry Accounts},

year = {2018},

volume = {137},

publisher = {Springer Nature},

month = {oct},

url = {https://doi.org/10.1007%2Fs00214-018-2344-7},

number = {11},

doi = {10.1007/s00214-018-2344-7}

}

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Publisher

Springer Nature

Journal

Theoretical Chemistry Accounts

Quartile SCImago

Quartile WOS

Impact factor

1.7

ISSN

1432881X (Print)
14322234 (Electronic)

Profiles

Laikov, Dimitri N