libvdwxc: a library for exchange-correlation functionals in the vdW-DF family
Artikel i vetenskaplig tidskrift, 2017

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.

van der Waals forces

density functional theory

vdW-DF

nonlocal correlation

parallel computation

Författare

A. H. Larsen

Universidad del Pais Vasco/ Euskal Herriko Unibertsitatea

Mikael Juhani Kuisma

Chalmers, Fysik, Material- och ytteori

Joakim Löfgren

Chalmers, Fysik, Material- och ytteori

Y. Pouillon

Universidad del Pais Vasco/ Euskal Herriko Unibertsitatea

Paul Erhart

Chalmers, Fysik, Material- och ytteori

Per Hyldgaard

Chalmers, Mikroteknologi och nanovetenskap (MC2), Elektronikmaterial och system

Modelling and Simulation in Materials Science and Engineering

0965-0393 (ISSN) 1361-651X (eISSN)

Vol. 25 6

Ämneskategorier

Materialteknik

Fysik

Styrkeområden

Energi

Materialvetenskap

Infrastruktur

C3SE (Chalmers Centre for Computational Science and Engineering)

DOI

10.1088/1361-651X/aa7320

Mer information

Senast uppdaterat

2018-09-21