Klink-based path integral calculations of atoms He-Ne

Randall W. Hall

Klink-based path integral calculations of atoms He-Ne

Department of Chemistry, Louisiana State University, Baton Rouge

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

Abstract

An adaptive, kink-based path integral formalism is used to calculate the ground state energies of the atoms He–Ne. The method uses an adaptive scheme to virtually eliminate the sign difficulties. This is done by using a Monte Carlo scheme to identify states that contribute significantly to the canonical partition function and then include them in the wavefunctions to calculate the canonical averages. The calculations use the 6-31G basis set and obtain both precision and accuracy.

Original language	American English
Pages (from-to)	549-553
Number of pages	5
Journal	Chemical Physical Letters
Volume	362
Issue number	5-6
State	Published - Apr 1 2002
Externally published	Yes

Funding

Funders	Funder number
National Science Foundation
Directorate for Mathematical and Physical Sciences	9977124

ASJC Scopus Subject Areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Keywords

kink-based path integral formalism
Monte Carlo scheme

Disciplines

Chemistry

Access to Document

Kink-Based Path Integral Calculations of Atoms He-NeFinal published version, 207 KBLicense: Unspecified

OpenUrl availability

Full text

Cite this

@article{eaa9fcbf05a242eea8c8066c1d9c1469,

title = "Klink-based path integral calculations of atoms He-Ne",

abstract = "An adaptive, kink-based path integral formalism is used to calculate the ground state energies of the atoms He–Ne. The method uses an adaptive scheme to virtually eliminate the sign difficulties. This is done by using a Monte Carlo scheme to identify states that contribute significantly to the canonical partition function and then include them in the wavefunctions to calculate the canonical averages. The calculations use the 6-31G basis set and obtain both precision and accuracy.",

keywords = "kink-based path integral formalism, Monte Carlo scheme",

author = "Hall, \{Randall W.\}",

year = "2002",

month = apr,

day = "1",

language = "American English",

volume = "362",

pages = "549--553",

journal = "Chemical Physical Letters",

number = "5-6",

}

TY - JOUR

T1 - Klink-based path integral calculations of atoms He-Ne

AU - Hall, Randall W.

PY - 2002/4/1

Y1 - 2002/4/1

N2 - An adaptive, kink-based path integral formalism is used to calculate the ground state energies of the atoms He–Ne. The method uses an adaptive scheme to virtually eliminate the sign difficulties. This is done by using a Monte Carlo scheme to identify states that contribute significantly to the canonical partition function and then include them in the wavefunctions to calculate the canonical averages. The calculations use the 6-31G basis set and obtain both precision and accuracy.

AB - An adaptive, kink-based path integral formalism is used to calculate the ground state energies of the atoms He–Ne. The method uses an adaptive scheme to virtually eliminate the sign difficulties. This is done by using a Monte Carlo scheme to identify states that contribute significantly to the canonical partition function and then include them in the wavefunctions to calculate the canonical averages. The calculations use the 6-31G basis set and obtain both precision and accuracy.

KW - kink-based path integral formalism

KW - Monte Carlo scheme

UR - https://scholar.dominican.edu/all-faculty/26

M3 - Article

VL - 362

SP - 549

EP - 553

JO - Chemical Physical Letters

JF - Chemical Physical Letters

IS - 5-6

ER -

Klink-based path integral calculations of atoms He-Ne

Abstract

Funding

ASJC Scopus Subject Areas

Keywords

Disciplines

Access to Document

OpenUrl availability

Other files and links

Cite this