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Many-body Green's function theory of electrons and nuclei beyond the Born-Oppenheimer approximation

Year of publication

2020

Authors

Härkönen, Ville J.; van Leeuwen, Robert; Gross, E. K. U.

Abstract

The method of many-body Green's functions is developed for arbitrary systems of electrons and nuclei starting from the full (beyond Born-Oppenheimer) Hamiltonian of Coulomb interactions and kinetic energies. The theory presented here resolves the problems arising from the translational and rotational invariance of this Hamiltonian that afflict the existing many-body Green's function theories. We derive a coupled set of exact equations for the electronic and nuclear Green's functions and provide a systematic way to approximately compute the properties of arbitrary many-body systems of electrons and nuclei beyond the Born-Oppenheimer approximation. The case of crystalline solids is discussed in detail.
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Organizations and authors

University of Jyväskylä

van Leeuwen Robert Orcid -palvelun logo

Publication type

Publication format

Article

Parent publication type

Journal

Article type

Original article

Audience

Scientific

Peer-reviewed

Peer-Reviewed

MINEDU's publication type classification code

A1 Journal article (refereed), original research

Publication channel information

Volume

101

Issue

23

Article number

235153

​Publication forum

84525

​Publication forum level

2

Open access

Open access in the publisher’s service

Yes

Open access of publication channel

Partially open publication channel

Self-archived

Yes

Other information

Fields of science

Physical sciences

Keywords

[object Object],[object Object],[object Object]

Publication country

United States

Internationality of the publisher

International

Language

English

International co-publication

Yes

Co-publication with a company

No

DOI

10.1103/PhysRevB.101.235153

The publication is included in the Ministry of Education and Culture’s Publication data collection

Yes