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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...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American
Chemical Society
2020
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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. |
format | Online Article Text |
id | pubmed-7558318 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | American
Chemical Society |
record_format | MEDLINE/PubMed |
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 |
work_keys_str_mv | AT theophilouiris virialrelationsforelectronscoupledtoquantumfieldmodes AT penzmarkus virialrelationsforelectronscoupledtoquantumfieldmodes AT ruggenthalermichael virialrelationsforelectronscoupledtoquantumfieldmodes AT rubioangel virialrelationsforelectronscoupledtoquantumfieldmodes |