English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
 
 
DownloadE-Mail
  A functional of the one-body-reduced density matrix derived from the homogeneous electron gas: Performance for finite systems

Lathiotakis, N. N., Helbig, N., Zacarias, A., & Gross, E. K. U. (2009). A functional of the one-body-reduced density matrix derived from the homogeneous electron gas: Performance for finite systems. The Journal of Chemical Physics, 130, 064109-1-064109-5. Retrieved from http://dx.doi.org/10.1063/1.3073053.

Item is

Basic

show hide
Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0010-F9FD-8 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0010-F9FF-4
Genre: Journal Article

Files

show Files
hide Files
:
0808.0564v1.pdf (Preprint), 123KB
Name:
0808.0564v1.pdf
Description:
arXiv:0808.0564v1 [cond-mat.str-el] 5 Aug 2008
Visibility:
Public
MIME-Type / Checksum:
application/pdf / [MD5]
Technical Metadata:
Copyright Date:
-
Copyright Info:
-
License:
-

Locators

show

Creators

show
hide
 Creators:
Lathiotakis, N. N., Author
Helbig, N.1, Author              
Zacarias, A., Author
Gross, E. K. U., Author
Affiliations:
1Theory, Fritz Haber Institute, Max Planck Society, ou_634547              

Content

show
hide
Free keywords: -
 Abstract: An approximation for the exchange-correlation energy of reduced-density-matrix-functional theory was recently derived from a study of the homogeneous electron gas [N. N. Lathiotakis, N. Helbig, and E. K. U. Gross, Phys. Rev. B 75, 195120 (2007)]. In the present work, we show how this approximation can be extended appropriately to finite systems, where the Wigner Seitz radius rs, the parameter characterizing the constant density of the electron gas, needs to be replaced.We apply the functional to a variety of molecules at their equilibrium geometry and also discuss its performance at the dissociation limit. We demonstrate that, although originally derived from the uniform gas, the approximation performs remarkably well for finite systems.

Details

show
hide
Language(s): eng - English
 Dates: 2009-02-13
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: eDoc: 414167
URI: http://dx.doi.org/10.1063/1.3073053
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: The Journal of Chemical Physics
  Alternative Title : J. Chem. Phys.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: -
Pages: - Volume / Issue: 130 Sequence Number: - Start / End Page: 064109-1 - 064109-5 Identifier: -