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
Taylor series perspective on ab initio path integral Monte Carlo simulations with Fermi-Dirac statistics
Helmholtz-Zentrum Dresden-Rossendorf (HZDR), D-01328 Dresden, Germany; Center for Advanced Systems Understanding (CASUS), D-02826 Görlitz, Germany.ORCID iD: 0000-0001-7293-6615
Helmholtz-Zentrum Dresden-Rossendorf (HZDR), D-01328 Dresden, Germany; Center for Advanced Systems Understanding (CASUS), D-02826 Görlitz, Germany; Technische Universität Dresden, D-01062 Dresden, Germany.ORCID iD: 0009-0007-5468-6369
Helmholtz-Zentrum Dresden-Rossendorf (HZDR), D-01328 Dresden, Germany; Center for Advanced Systems Understanding (CASUS), D-02826 Görlitz, Germany; Institut für Physik, Universität Rostock, D-18057 Rostock, Germany.ORCID iD: 0000-0003-1953-3352
Helmholtz-Zentrum Dresden-Rossendorf (HZDR), D-01328 Dresden, Germany; Center for Advanced Systems Understanding (CASUS), D-02826 Görlitz, Germany.ORCID iD: 0000-0002-7013-208X
Show others and affiliations
2026 (English)In: Physical Review Research, E-ISSN 2643-1564, Vol. 8, no 2, article id 023042Article in journal (Refereed) Published
Abstract [en]

The fermion sign problem constitutes a fundamental computational bottleneck across a plethora of research fields in physics, quantum chemistry, and related disciplines. Recently, it has been suggested to alleviate the sign problem in ab initio path integral molecular dynamics and path integral Monte Carlo (PIMC) calculations based on the simulation of fictitious identical particles that are represented by a continuous quantum statistics variable ξ [Xiong and Xiong, J. Chem. Phys.157, 094112 (2026) 0021-9606 10.1063/5.0106067]. This idea facilitated a host of applications including the interpretation of an x-ray scattering experiment with strongly compressed beryllium at the National Ignition Facility [Dornheim et al., Nat. Commun.16, 5103 (2026) 2041-1723 10.1038/s41467-025-60278-3]. In the present work, we express the original isothermal ξ extrapolation method as a special case of a truncated Taylor series expansion around the ξ=0 limit of distinguishable particles. We derive PIMC estimators that allow us to evaluate the Taylor coefficients up to arbitrary order and we carry out extensive PIMC simulations of the warm dense electron gas to systematically analyze the sign problem from this perspective. This gives us important insights into the applicability of the ξ extrapolation method for different levels of quantum degeneracy in terms of the Taylor series radius of convergence. Moreover, the direct PIMC evaluation of the ξ derivatives, in principle, removes the necessity for simulations at different values of ξ and can facilitate more efficient simulations that are designed to maximize compute time in those regions of the full permutation space that contribute most to the final Taylor estimate of the fermionic expectation value of interest.

Place, publisher, year, edition, pages
American Physical Society (APS) , 2026. Vol. 8, no 2, article id 023042
National Category
Other Physics Topics Discrete Mathematics
Identifiers
URN: urn:nbn:se:kth:diva-381083DOI: 10.1103/53fr-mnm6ISI: 001744838500001Scopus ID: 2-s2.0-105036342951OAI: oai:DiVA.org:kth-381083DiVA, id: diva2:2059915
Note

QC 20260513

Available from: 2026-05-13 Created: 2026-05-13 Last updated: 2026-05-13Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textScopus

Authority records

Tolias, Panagiotis

Search in DiVA

By author/editor
Dornheim, TobiasBenedix Robles, AlexanderHamann, PaulChuna, Thomas M.Svensson, PontusSchwalbe, SebastianMoldabekov, Zhandos A.Tolias, PanagiotisVorberger, Jan
By organisation
Space and Plasma Physics
In the same journal
Physical Review Research
Other Physics TopicsDiscrete Mathematics

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 24 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