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  Virial Relations for Electrons Coupled to Quantum Field Modes

Theophilou, I., Penz, M., Ruggenthaler, M., & Rubio, A. (2020). Virial Relations for Electrons Coupled to Quantum Field Modes. Journal of Chemical Theory and Computation, 16(10), 6236-6243. doi:10.1021/acs.jctc.0c00618.

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This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.
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2020
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© American Chemical Society

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https://dx.doi.org/10.1021/acs.jctc.0c00618 (Publisher version)
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 Creators:
Theophilou, I.1, Author           
Penz, M.1, Author           
Ruggenthaler, M.1, Author           
Rubio, A.1, 2, Author           
Affiliations:
1Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
2Center for Computational Quantum Physics (CCQ), FlatironInstitute, New York, ou_persistent22              

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 Abstract: In this work, we present a set of virial relations for many electron systems coupled to both classical and quantum fields, described by the Pauli–Fierz Hamiltonian in dipole approximation and using length gauge. Currently, there is growing interest in solutions of this Hamiltonian because of its relevance for describing molecular systems strongly coupled to photonic modes in cavities and in the possible modification of chemical properties of such systems compared to the ones in free space. The relevance of such virial relations is demonstrated by showing a connection to mass renormalization and by providing an exact way to obtain total energies from potentials in the framework of quantum electrodynamical density functional theory.

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Language(s): eng - English
 Dates: 2020-06-162020-08-202020-10-13
 Publication Status: Issued
 Pages: 8
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jctc.0c00618
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Title: Journal of Chemical Theory and Computation
  Other : J. Chem. Theory Comput.
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: - Volume / Issue: 16 (10) Sequence Number: - Start / End Page: 6236 - 6243 Identifier: ISSN: 1549-9618
CoNE: https://pure.mpg.de/cone/journals/resource/111088195283832