Algorithms and novel applications based on the isokinetic ensemble. II. Ab initio molecular dynamics

Peter Minary, Glenn J. Martyna, Mark Tuckerman

Research output: Contribution to journalArticle

Abstract

Isokinetic dynamics was combined with the CNO-CPMD method to generate stable and accurate motion of the nuclei on the ground state electronic surface with both ease and efficiency. The new method was, first, shown to successfully treat an illustrative model problem and was then applied to study realistic systems that cause difficulties for standard techniques. The new technique was also applied to treat the 2×1 reconstruction of 1,3-butadiene to the Si(100) surface. In general, the results indicate that the isokinetic CNO-CPMD method is a reliable and efficient technique that can be easily implemented in current software and subsequently employed to study a wide variety of important scientific problems.

Original languageEnglish (US)
Pages (from-to)2527-2538
Number of pages12
JournalJournal of Chemical Physics
Volume118
Issue number6
DOIs
StatePublished - Feb 8 2003

Fingerprint

Molecular dynamics
molecular dynamics
butadiene
Ground state
computer programs
nuclei
ground state
causes
electronics
1,3-butadiene

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Algorithms and novel applications based on the isokinetic ensemble. II. Ab initio molecular dynamics. / Minary, Peter; Martyna, Glenn J.; Tuckerman, Mark.

In: Journal of Chemical Physics, Vol. 118, No. 6, 08.02.2003, p. 2527-2538.

Research output: Contribution to journalArticle

@article{3564412655854dfc80c11c66dc81309e,
title = "Algorithms and novel applications based on the isokinetic ensemble. II. Ab initio molecular dynamics",
abstract = "Isokinetic dynamics was combined with the CNO-CPMD method to generate stable and accurate motion of the nuclei on the ground state electronic surface with both ease and efficiency. The new method was, first, shown to successfully treat an illustrative model problem and was then applied to study realistic systems that cause difficulties for standard techniques. The new technique was also applied to treat the 2×1 reconstruction of 1,3-butadiene to the Si(100) surface. In general, the results indicate that the isokinetic CNO-CPMD method is a reliable and efficient technique that can be easily implemented in current software and subsequently employed to study a wide variety of important scientific problems.",
author = "Peter Minary and Martyna, {Glenn J.} and Mark Tuckerman",
year = "2003",
month = "2",
day = "8",
doi = "10.1063/1.1534583",
language = "English (US)",
volume = "118",
pages = "2527--2538",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "6",

}

TY - JOUR

T1 - Algorithms and novel applications based on the isokinetic ensemble. II. Ab initio molecular dynamics

AU - Minary, Peter

AU - Martyna, Glenn J.

AU - Tuckerman, Mark

PY - 2003/2/8

Y1 - 2003/2/8

N2 - Isokinetic dynamics was combined with the CNO-CPMD method to generate stable and accurate motion of the nuclei on the ground state electronic surface with both ease and efficiency. The new method was, first, shown to successfully treat an illustrative model problem and was then applied to study realistic systems that cause difficulties for standard techniques. The new technique was also applied to treat the 2×1 reconstruction of 1,3-butadiene to the Si(100) surface. In general, the results indicate that the isokinetic CNO-CPMD method is a reliable and efficient technique that can be easily implemented in current software and subsequently employed to study a wide variety of important scientific problems.

AB - Isokinetic dynamics was combined with the CNO-CPMD method to generate stable and accurate motion of the nuclei on the ground state electronic surface with both ease and efficiency. The new method was, first, shown to successfully treat an illustrative model problem and was then applied to study realistic systems that cause difficulties for standard techniques. The new technique was also applied to treat the 2×1 reconstruction of 1,3-butadiene to the Si(100) surface. In general, the results indicate that the isokinetic CNO-CPMD method is a reliable and efficient technique that can be easily implemented in current software and subsequently employed to study a wide variety of important scientific problems.

UR - http://www.scopus.com/inward/record.url?scp=0037425878&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0037425878&partnerID=8YFLogxK

U2 - 10.1063/1.1534583

DO - 10.1063/1.1534583

M3 - Article

VL - 118

SP - 2527

EP - 2538

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 6

ER -