Large coupling-strength expansion of the Møller-Plesset adiabatic connection: From paradigmatic cases to variational expressions for the leading terms

Timothy J. Daas; Juri Grossi; Stefan Vuckovic; Ziad H. Musslimani; Derk P. Kooi; Michael Seidl; Klaas J.H. Giesbertz; Paola Gori-Giorgi

doi:10.1063/5.0029084

Large coupling-strength expansion of the Møller-Plesset adiabatic connection: From paradigmatic cases to variational expressions for the leading terms

Timothy J. Daas, Juri Grossi, Stefan Vuckovic, Ziad H. Musslimani, Derk P. Kooi, Michael Seidl, Klaas J.H. Giesbertz, Paola Gori-Giorgi^*

^*Corresponding author for this work

AIMMS

Research output: Contribution to Journal › Article › Academic › peer-review

183 Downloads (Pure)

Abstract

We study in detail the first three leading terms of the large coupling-strength limit of the adiabatic connection that has as weak-interaction expansion the Møller-Plesset perturbation theory. We first focus on the H atom, both in the spin-polarized and the spin-unpolarized cases, reporting numerical and analytical results. In particular, we derive an asymptotic equation that turns out to have simple analytical solutions for certain channels. The asymptotic H atom solution for the spin-unpolarized case is then shown to be variationally optimal for the many-electron spin-restricted closed-shell case, providing expressions for the large coupling-strength density functionals up to the third leading order. We also analyze the H2 molecule and the uniform electron gas.

Original language	English
Article number	214112
Pages (from-to)	1-15
Number of pages	15
Journal	Journal of Chemical Physics
Volume	153
Issue number	21
Early online date	4 Dec 2020
DOIs	https://doi.org/10.1063/5.0029084
Publication status	Published - 7 Dec 2020

Funding

Financial support from the Netherlands Organisation for Scientific Research under Vici Grant No. 724.017.001, the European Research Council under H2020/ERC Consolidator Grant corr-DFT (Grant No. 648932), and H2020/MSCA-IF “SCP-Disorder” (Grant No. 797247) is acknowledged. S.V. acknowledges funding from the Rubicon project (Grant No. 019.181EN.026), which is financed by the Netherlands Organisation for Scientific Research (NWO).

Funders	Funder number
Horizon 2020 Framework Programme	648932, 797247
European Research Council	019.181EN.026
Nederlandse Organisatie voor Wetenschappelijk Onderzoek	724.017.001

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1063/5.0029084

Large coupling-strength expansion of the Møller-Plesset adiabatic connectionFinal published version, 1.52 MBLicence: Article 25fa Dutch Copyright Act

Persistent URL (handle)

Persistent link

Cite this

Daas, T. J., Grossi, J., Vuckovic, S., Musslimani, Z. H., Kooi, D. P., Seidl, M., Giesbertz, K. J. H., & Gori-Giorgi, P. (2020). Large coupling-strength expansion of the Møller-Plesset adiabatic connection: From paradigmatic cases to variational expressions for the leading terms. Journal of Chemical Physics, 153(21), 1-15. Article 214112. https://doi.org/10.1063/5.0029084

@article{147d8fe8042e4dcc8751a57c964a64a6,

title = "Large coupling-strength expansion of the M{\o}ller-Plesset adiabatic connection: From paradigmatic cases to variational expressions for the leading terms",

abstract = "We study in detail the first three leading terms of the large coupling-strength limit of the adiabatic connection that has as weak-interaction expansion the M{\o}ller-Plesset perturbation theory. We first focus on the H atom, both in the spin-polarized and the spin-unpolarized cases, reporting numerical and analytical results. In particular, we derive an asymptotic equation that turns out to have simple analytical solutions for certain channels. The asymptotic H atom solution for the spin-unpolarized case is then shown to be variationally optimal for the many-electron spin-restricted closed-shell case, providing expressions for the large coupling-strength density functionals up to the third leading order. We also analyze the H2 molecule and the uniform electron gas. ",

author = "Daas, \{Timothy J.\} and Juri Grossi and Stefan Vuckovic and Musslimani, \{Ziad H.\} and Kooi, \{Derk P.\} and Michael Seidl and Giesbertz, \{Klaas J.H.\} and Paola Gori-Giorgi",

year = "2020",

month = dec,

day = "7",

doi = "10.1063/5.0029084",

language = "English",

volume = "153",

pages = "1--15",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "21",

}

Large coupling-strength expansion of the Møller-Plesset adiabatic connection: From paradigmatic cases to variational expressions for the leading terms. / Daas, Timothy J.; Grossi, Juri; Vuckovic, Stefan et al.
In: Journal of Chemical Physics, Vol. 153, No. 21, 214112, 07.12.2020, p. 1-15.

Research output: Contribution to Journal › Article › Academic › peer-review

TY - JOUR

T1 - Large coupling-strength expansion of the Møller-Plesset adiabatic connection

T2 - From paradigmatic cases to variational expressions for the leading terms

AU - Daas, Timothy J.

AU - Grossi, Juri

AU - Vuckovic, Stefan

AU - Musslimani, Ziad H.

AU - Kooi, Derk P.

AU - Seidl, Michael

AU - Giesbertz, Klaas J.H.

AU - Gori-Giorgi, Paola

PY - 2020/12/7

Y1 - 2020/12/7

N2 - We study in detail the first three leading terms of the large coupling-strength limit of the adiabatic connection that has as weak-interaction expansion the Møller-Plesset perturbation theory. We first focus on the H atom, both in the spin-polarized and the spin-unpolarized cases, reporting numerical and analytical results. In particular, we derive an asymptotic equation that turns out to have simple analytical solutions for certain channels. The asymptotic H atom solution for the spin-unpolarized case is then shown to be variationally optimal for the many-electron spin-restricted closed-shell case, providing expressions for the large coupling-strength density functionals up to the third leading order. We also analyze the H2 molecule and the uniform electron gas.

AB - We study in detail the first three leading terms of the large coupling-strength limit of the adiabatic connection that has as weak-interaction expansion the Møller-Plesset perturbation theory. We first focus on the H atom, both in the spin-polarized and the spin-unpolarized cases, reporting numerical and analytical results. In particular, we derive an asymptotic equation that turns out to have simple analytical solutions for certain channels. The asymptotic H atom solution for the spin-unpolarized case is then shown to be variationally optimal for the many-electron spin-restricted closed-shell case, providing expressions for the large coupling-strength density functionals up to the third leading order. We also analyze the H2 molecule and the uniform electron gas.

UR - https://www.scopus.com/pages/publications/85097514548

UR - https://www.scopus.com/inward/citedby.url?scp=85097514548&partnerID=8YFLogxK

U2 - 10.1063/5.0029084

DO - 10.1063/5.0029084

M3 - Article

C2 - 33291899

AN - SCOPUS:85097514548

SN - 0021-9606

VL - 153

SP - 1

EP - 15

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 21

M1 - 214112

ER -

Large coupling-strength expansion of the Møller-Plesset adiabatic connection: From paradigmatic cases to variational expressions for the leading terms

Abstract

Funding

UN SDGs

Access to Document

Persistent URL (handle)

Other files and links

Fingerprint

Cite this