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libvdwxc: a library for exchange-correlation functionals in the vdW-DF family

A. H. Larsen ; Mikael Kuisma (Institutionen för fysik, Material- och ytteori (Chalmers)) ; Joakim Löfgren (Institutionen för fysik, Material- och ytteori (Chalmers)) ; Y. Pouillon ; Paul Erhart (Institutionen för fysik, Material- och ytteori (Chalmers)) ; Per Hyldgaard (Institutionen för mikroteknologi och nanovetenskap, Elektronikmaterial och system )
Modelling and Simulation in Materials Science and Engineering (0965-0393). Vol. 25 (2017), 6,
[Artikel, refereegranskad vetenskaplig]

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.

Nyckelord: vdW-DF, density functional theory, parallel computation, nonlocal correlation, van der Waals forces

Denna post skapades 2017-07-20.
CPL Pubid: 250750


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