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
ISSN Search the Publication Forum0965-0393
Publication in research information system
MetadataShow full item record
Showing items with similar title or keywords.
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 ...
Space partitioning of exchange-correlation functionals with the projector augmented-wave method 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 ...
Predicting exchange coupling in molecular systems with Density Functional Theory Toivola, Juho (2021)Tiheysfunktionaaliteoria on ottanut paikkansa vakiintuneena kvanttikemian työkaluna sen laskennallisen tehokkuutensa ansiosta verrattuna moniin aaltofunktiomenetelmiin. Molekyylimagnetismin ja vaihtokytkettyjen molekylaaristen ...
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 ...
Family's role in long‐term care : A qualitative study of Finnish family members' experiences on supporting the functional ability of an older relative Lehto‐Niskala, Vilhelmiina; Jolanki, Outi; Jylhä, Marja (Wiley, 2022)Family members are important providers of care for older people. In residential long-term care, however, their role is not always simple and straightforward: responsibility for care provision rests officially with staff ...