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Effective electronic forces and potentials from ab initio path integral Monte Carlo simulations
Ctr Adv Syst Understanding CASUS, D-02826 Gorlitz, Germany.;Helmholtz Zentrum Dresden Rossendorf HZDR, D-01328 Dresden, Germany..ORCID-id: 0000-0001-7293-6615
KTH, Skolan för elektroteknik och datavetenskap (EECS), Elektroteknik, Rymd- och plasmafysik.ORCID-id: 0000-0001-9632-8104
Ctr Adv Syst Understanding CASUS, D-02826 Gorlitz, Germany.;Helmholtz Zentrum Dresden Rossendorf HZDR, D-01328 Dresden, Germany..ORCID-id: 0000-0002-9725-9208
Ctr Adv Syst Understanding CASUS, D-02826 Gorlitz, Germany.;Helmholtz Zentrum Dresden Rossendorf HZDR, D-01328 Dresden, Germany..ORCID-id: 0000-0001-9162-262X
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2022 (engelsk)Inngår i: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 156, nr 24, artikkel-id 244113Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

The rigorous description of correlated quantum many-body systems constitutes one of the most challenging tasks in contemporary physics and related disciplines. In this context, a particularly useful tool is the concept of effective pair potentials that take into account the effects of the complex many-body medium consistently. In this work, we present extensive, highly accurate ab initio path integral Monte Carlo (PIMC) results for the effective interaction and the effective force between two electrons in the presence of the uniform electron gas. This gives us a direct insight into finite-size effects, thereby, opening up the possibility for novel domain decompositions and methodological advances. In addition, we present unassailable numerical proof for an effective attraction between two electrons under moderate coupling conditions, without the mediation of an underlying ionic structure. Finally, we compare our exact PIMC results to effective potentials from linear-response theory, and we demonstrate their usefulness for the description of the dynamic structure factor. All PIMC results are made freely available online and can be used as a thorough benchmark for new developments and approximations.

sted, utgiver, år, opplag, sider
AIP Publishing , 2022. Vol. 156, nr 24, artikkel-id 244113
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URN: urn:nbn:se:kth:diva-322332DOI: 10.1063/5.0097768ISI: 000886339200002PubMedID: 35778089Scopus ID: 2-s2.0-85133690925OAI: oai:DiVA.org:kth-322332DiVA, id: diva2:1717760
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QC 20221209

Tilgjengelig fra: 2022-12-09 Laget: 2022-12-09 Sist oppdatert: 2022-12-09bibliografisk kontrollert

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Tolias, Panagiotis

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Dornheim, TobiasTolias, PanagiotisMoldabekov, Zhandos A.Cangi, AttilaVorberger, Jan
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