libvdwxc : A library for exchange–correlation functionals in the vdW-DF family
Larsen, A. H., Kuisma, M., Löfgren, J., Pouillon, Y., Erhart, P., & Hyldgaard, P. (2017). libvdwxc : A library for exchange–correlation functionals in the vdW-DF family. Modelling and Simulation in Materials Science and Engineering, 25(6), Article 065004. https://doi.org/10.1088/1361-651X/aa7320
© 2017 IOP Publishing Ltd. This is a final draft version of an article whose final and definitive form has been published by IOP. Published in this repository with the kind permission of the publisher.
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 benchmarked on the S22 test set whereas parallel performance is benchmarked on ligand-protected gold nanoparticles (Au144(SC11NH25)60) up to 9696 atoms.
PublisherInstitute of Physics Publishing
Publication in research information system
MetadataShow full item record
Showing items with similar title or keywords.
Levämäki, H.; Kuisma, Mikael; Kokko, K. (AIP Publishing LLC, 2019)We implement a Becke fuzzy cells type space partitioning scheme for the purposes of exchange-correlation within the GPAW projector augmented-wave method based density functional theory code. Space partitioning is needed ...
Towards nonlocal density functionals by explicit modelling of the exchange-correlation hole in inhomogeneous systems Giesbertz, Klaas; van Leeuwen, Robert; von Barth, U. (American Physical Society, 2013)We put forward an approach for the development of a nonlocal density functional by a direct modeling of the shape of exchange-correlation (xc) hole in inhomogeneous systems. The functional is aimed at giving an accurate ...
The work-family interface and its correlates : integrating variable and person oriented approaches Moazami-Goodarzi, Ali (University of Jyväskylä, 2017)The aim of this research was to examine key correlates of the interaction between work and family in one Nordic country, Finland, using a person- oriented and variable-oriented approach. The correlates that were chosen ...
Merging Features from Green's Functions and Time Dependent Density Functional Theory : A Route to the Description of Correlated Materials out of Equilibrium? Hopjan, M.; Karlsson, Daniel; Ydman, S.; Verdozzi, C.; Almbladh, C.-O. (American Physical Society, 2016)We propose a description of nonequilibrium systems via a simple protocol that combines exchangecorrelation potentials from density functional theory with self-energies of many-body perturbation theory. The approach, aimed ...
Toivola, Juho (2021)Tiheysfunktionaaliteoria on ottanut paikkansa vakiintuneena kvanttikemian työkaluna sen laskennallisen tehokkuutensa ansiosta verrattuna moniin aaltofunktiomenetelmiin. Molekyylimagnetismin ja vaihtokytkettyjen molekylaaristen ...