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

Freysoldt, Christoph

doi:10.1016/j.commatsci.2017.03.001

Local TagsRelease HistoryDetailsSummary

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 Released

show all hide all

Basic

show hide

Item Permalink: https://hdl.handle.net/11858/00-001M-0000-002C-E8E2-E Version Permalink: https://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: Date issued: 2017-03-17

Publication Status: Issued

Pages: -

Publishing info: -

Table of Contents: -

Rev. Type: 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: https://pure.mpg.de/cone/journals/resource/954925567766