kth.sePublications KTH
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Path integral molecular dynamics approximations of quantum canonical observables
KTH, School of Engineering Sciences (SCI), Mathematics (Dept.), Numerical Analysis, Optimization and Systems Theory.ORCID iD: 0000-0002-1899-2314
Department of Mathematical Sciences, University of Delaware, Newark, 19716, DE, USA.
KTH, School of Engineering Sciences (SCI), Mathematics (Dept.), Numerical Analysis, Optimization and Systems Theory.ORCID iD: 0000-0003-2669-359X
KTH, School of Engineering Sciences (SCI), Mathematics (Dept.), Numerical Analysis, Optimization and Systems Theory.ORCID iD: 0000-0002-0869-4209
2025 (English)In: Journal of Computational Physics, ISSN 0021-9991, E-ISSN 1090-2716, Vol. 523, article id 113625Article in journal (Refereed) Published
Abstract [en]

Mean-field molecular dynamics based on path integrals is used to approximate canonical quantum observables for particle systems consisting of nuclei and electrons. A computational bottleneck is the Monte Carlo sampling from the Gibbs density of the electron operator, which due to the fermion sign problem has a computational complexity that scales exponentially with the number of electrons. In this work, we construct an algorithm that approximates the mean-field Hamiltonian by path integrals for fermions. The algorithm is based on the determinant of a matrix with components built on Brownian bridges connecting permuted electron coordinates. The computational work for n electrons is O(n3), which reduces the computational complexity associated with the fermion sign problem. We analyze a bias resulting from this approximation and provide a rough computational error indicator. It remains to rigorously explain the surprisingly high accuracy for high temperatures. The method becomes infeasible at low temperatures due to a large sample variance.

Place, publisher, year, edition, pages
Elsevier BV , 2025. Vol. 523, article id 113625
Keywords [en]
Ab initio molecular dynamics, Canonical ensemble, Fermion sign problem, Gibbs distribution, Path integral
National Category
Mathematics
Identifiers
URN: urn:nbn:se:kth:diva-357912DOI: 10.1016/j.jcp.2024.113625ISI: 001408434500001Scopus ID: 2-s2.0-85211016610OAI: oai:DiVA.org:kth-357912DiVA, id: diva2:1922619
Note

QC 20250217

Available from: 2024-12-19 Created: 2024-12-19 Last updated: 2025-02-17Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textScopus

Authority records

Huang, XinSandberg, MattiasSzepessy, Anders

Search in DiVA

By author/editor
Huang, XinSandberg, MattiasSzepessy, Anders
By organisation
Numerical Analysis, Optimization and Systems Theory
In the same journal
Journal of Computational Physics
Mathematics

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 49 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf