English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  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.

Item is

Basic

show hide
Item Permalink: http://hdl.handle.net/21.11116/0000-0006-FF7A-3 Version Permalink: http://hdl.handle.net/21.11116/0000-0007-32CF-8
Genre: Journal Article

Files

show Files
hide Files
:
acs.jctc.0c00618.pdf (Publisher version), 876KB
Name:
acs.jctc.0c00618.pdf
Description:
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.
Visibility:
Public
MIME-Type / Checksum:
application/pdf / [MD5]
Technical Metadata:
Copyright Date:
2020
Copyright Info:
© American Chemical Society

Locators

show
hide
Locator:
https://dx.doi.org/10.1021/acs.jctc.0c00618 (Publisher version)
Description:
-

Creators

show
hide
 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              

Content

show
hide
Free keywords: -
 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.

Details

show
hide
Language(s): eng - English
 Dates: 2020-06-162020-08-202020-10-13
 Publication Status: Published in print
 Pages: 8
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jctc.0c00618
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: Journal of Chemical Theory and Computation
  Other : J. Chem. Theory Comput.
Source Genre: Journal
 Creator(s):
Affiliations:
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