Logo: to the web site of Uppsala University

uu.sePublications from Uppsala University
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Computationally Efficient DFT-Based Sampling of Ion Diffusion in Crystalline Solids
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.ORCID iD: 0000-0002-6798-3182
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström.ORCID iD: 0000-0002-0750-0126
Vrije Univ Amsterdam, Dept Math, NL-1081 HV Amsterdam, Netherlands..
Show others and affiliations
2025 (English)In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 21, no 18, p. 8669-8682Article in journal (Refereed) Published
Abstract [en]

We present a method for large-scale DFT-based screening of ion diffusion in crystalline solids. This is accomplished by extending the Ionic TuTraSt method to sample the potential energy surface by using single-point DFT calculations. To drastically reduce the number of single-point DFT calculations, symmetry, interpolation, and exclusion of high-energy regions are employed. This approach is tested on a large data set of solid-state Li-ion conductors, for which the interpolation and high-energy exclusion are optimized to balance computational efficiency and accuracy of the obtained diffusion properties. Furthermore, the developed workflow is validated by comparison with ab initio molecular dynamics (AIMD) simulations on a set of known Li-ion superconducting materials.

Place, publisher, year, edition, pages
American Ceramic Society, 2025. Vol. 21, no 18, p. 8669-8682
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-574136DOI: 10.1021/acs.jctc.5c00891ISI: 001562822800001PubMedID: 40902034OAI: oai:DiVA.org:uu-574136DiVA, id: diva2:2025963
Part of project
High-throughput screening towards identifying and understanding solid-state ionic conductors, Swedish Research Council
Funder
Swedish Energy Agency, 50098-1eSSENCE - An eScience CollaborationAvailable from: 2026-01-08 Created: 2026-01-08 Last updated: 2026-01-08Bibliographically approved

Open Access in DiVA

fulltext(4852 kB)46 downloads
File information
File name FULLTEXT01.pdfFile size 4852 kBChecksum SHA-512
59d7ed52d4b9d9409ec23535ad00377c127969378b05ae4a97cbbba41dbab15ed3ce314aeb4531f7952e94d1f90a6efda856d610a38e0b5871a702809942dda1
Type fulltextMimetype application/pdf

Other links

Publisher's full textPubMed

Authority records

Gustafsson, HannesSchwarz, FabianSmolders, Thijs J. A. M.Mace, Amber

Search in DiVA

By author/editor
Gustafsson, HannesSchwarz, FabianSmolders, Thijs J. A. M.Mace, Amber
By organisation
Structural ChemistryDepartment of Chemistry - Ångström
In the same journal
Journal of Chemical Theory and Computation
Condensed Matter Physics

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

doi
pubmed
urn-nbn

Altmetric score

doi
pubmed
urn-nbn
Total: 785 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf