English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  Time-Resolved Exciton Wave Functions from Time-Dependent Density-Functional Theory

Williams, J. R., Tancogne-Dejean, N., & Ullrich, C. A. (2021). Time-Resolved Exciton Wave Functions from Time-Dependent Density-Functional Theory. Journal of Chemical Theory and Computation, 17(3), 1795-1805. doi:10.1021/acs.jctc.0c01334.

Item is

Basic

show hide
Genre: Journal Article

Files

show Files
hide Files
:
acs.jctc.0c01334.pdf (Publisher version), 10MB
Name:
acs.jctc.0c01334.pdf
Description:
-
Visibility:
Public
MIME-Type / Checksum:
application/pdf / [MD5]
Technical Metadata:
Copyright Date:
2021
Copyright Info:
© American Chemical Society
License:
-

Locators

show
hide
Locator:
https://doi.org/10.1021/acs.jctc.0c01334 (Publisher version)
Description:
-
Locator:
https://arxiv.org/abs/2012.13815 (Preprint)
Description:
-

Creators

show
hide
 Creators:
Williams, J. R.1, Author
Tancogne-Dejean, N.2, Author              
Ullrich, C. A.1, Author
Affiliations:
1Department of Physics and Astronomy, University of Missouri, ou_persistent22              
2Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              

Content

show
hide
Free keywords: Excitons, Electric fields, Time dependant density functional theory, Wave function, Defects
 Abstract: Time-dependent density-functional theory (TDDFT) is a computationally efficient first-principles approach for calculating optical spectra in insulators and semiconductors including excitonic effects. We show how exciton wave functions can be obtained from TDDFT via the Kohn–Sham transition density matrix, both in the frequency-dependent linear-response regime and in real-time propagation. The method is illustrated using one-dimensional model solids. In particular, we show that our approach provides insight into the formation and dissociation of excitons in real time. This opens the door to time-resolved studies of exciton dynamics in materials by means of real-time TDDFT.

Details

show
hide
Language(s): eng - English
 Dates: 2020-12-262021-02-122021-03-09
 Publication Status: Published in print
 Pages: 11
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jctc.0c01334
arXiv: 2012.13815
 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: 17 (3) Sequence Number: - Start / End Page: 1795 - 1805 Identifier: ISSN: 1549-9618
CoNE: https://pure.mpg.de/cone/journals/resource/111088195283832