English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  On-the-fly parameterization of internal coordinate force constants for quasi-Newton geometry optimization in atomistic calculations

Freysoldt, C. (2017). On-the-fly parameterization of internal coordinate force constants for quasi-Newton geometry optimization in atomistic calculations. Computational Materials Science, 133, 71-81. doi:10.1016/j.commatsci.2017.03.001.

Item is

Basic

show hide
Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002C-E8E2-E Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002C-E8E3-C
Genre: Journal Article

Files

show Files

Locators

show

Creators

show
hide
 Creators:
Freysoldt, Christoph1, Author              
Affiliations:
1Defect Chemistry and Spectroscopy, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863342              

Content

show
hide
Free keywords: -
 Abstract: http://www.sciencedirect.com/science/article/pii/S0927025617301131

Details

show
hide
Language(s): eng - English
 Dates: 2017-03-17
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1016/j.commatsci.2017.03.001
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: Computational Materials Science
  Abbreviation : Comput. Mater. Sci.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Amsterdam : Elsevier
Pages: - Volume / Issue: 133 Sequence Number: - Start / End Page: 71 - 81 Identifier: ISSN: 0927-0256
CoNE: /journals/resource/954925567766