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Virial Relations for Electrons Coupled to Quantum Field Modes

[Image: see text] 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...

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Autores principales: Theophilou, Iris, Penz, Markus, Ruggenthaler, Michael, Rubio, Angel
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7558318/
https://www.ncbi.nlm.nih.gov/pubmed/32816479
http://dx.doi.org/10.1021/acs.jctc.0c00618
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author Theophilou, Iris
Penz, Markus
Ruggenthaler, Michael
Rubio, Angel
author_facet Theophilou, Iris
Penz, Markus
Ruggenthaler, Michael
Rubio, Angel
author_sort Theophilou, Iris
collection PubMed
description [Image: see text] 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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spelling pubmed-75583182020-10-15 Virial Relations for Electrons Coupled to Quantum Field Modes Theophilou, Iris Penz, Markus Ruggenthaler, Michael Rubio, Angel J Chem Theory Comput [Image: see text] 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. American Chemical Society 2020-08-20 2020-10-13 /pmc/articles/PMC7558318/ /pubmed/32816479 http://dx.doi.org/10.1021/acs.jctc.0c00618 Text en This is an open access article published under a Creative Commons Attribution (CC-BY) License (http://pubs.acs.org/page/policy/authorchoice_ccby_termsofuse.html) , which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.
spellingShingle Theophilou, Iris
Penz, Markus
Ruggenthaler, Michael
Rubio, Angel
Virial Relations for Electrons Coupled to Quantum Field Modes
title Virial Relations for Electrons Coupled to Quantum Field Modes
title_full Virial Relations for Electrons Coupled to Quantum Field Modes
title_fullStr Virial Relations for Electrons Coupled to Quantum Field Modes
title_full_unstemmed Virial Relations for Electrons Coupled to Quantum Field Modes
title_short Virial Relations for Electrons Coupled to Quantum Field Modes
title_sort virial relations for electrons coupled to quantum field modes
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7558318/
https://www.ncbi.nlm.nih.gov/pubmed/32816479
http://dx.doi.org/10.1021/acs.jctc.0c00618
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