Sökning: id:"swepub:oai:research.chalmers.se:c43914da-4446-412b-a117-5b4bf8a97f2b" >
libvdwxc: a library...
libvdwxc: a library for exchange-correlation functionals in the vdW-DF family
-
- Larsen, A. H. (författare)
- Universidad del Pais Vasco / Euskal Herriko Unibertsitatea,University of the Basque Country (UPV/EHU)
-
- Kuisma, Mikael Juhani, 1984 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
-
- Löfgren, Joakim, 1989 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
-
visa fler...
-
- Pouillon, Y. (författare)
- Universidad del Pais Vasco / Euskal Herriko Unibertsitatea,University of the Basque Country (UPV/EHU)
-
- Erhart, Paul, 1978 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
-
- Hyldgaard, Per, 1964 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
-
visa färre...
-
(creator_code:org_t)
- 2017
- 2017
- Engelska.
-
Ingår i: Modelling and Simulation in Materials Science and Engineering. - 1361-651X .- 0965-0393. ; 25:6
- Relaterad länk:
-
https://research.cha...
-
visa fler...
-
https://doi.org/10.1...
-
visa färre...
Abstract
Ämnesord
Stäng
- We present libvdwxc, a general library for evaluating the energy and potential for the family of vdW-DF exchange-correlation functionals. libvdwxc is written in C and provides an efficient implementation of the vdW-DF method and can be interfaced with various general-purpose DFT codes. Currently, the GPAW and Octopus codes implement interfaces to libvdwxc. The present implementation emphasizes scalability and parallel performance, and thereby enables ab initio calculations of nanometer-scale complexes. The numerical accuracy is bench-marked on the S22 test set whereas parallel performance is benchmarked on ligand-protected gold nanoparticles (Au-144(SC11NH25)(60)) up to 9696 atoms.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Nyckelord
- vdW-DF
- van der Waals forces
- density functional theory
- nonlocal correlation
- parallel computation
Publikations- och innehållstyp
- art (ämneskategori)
- ref (ämneskategori)
Hitta via bibliotek
Till lärosätets databas