TY - JOUR

T1 - Introducing k-point parallelism into VASP

AU - Maniopoulou, Asimina

AU - Davidson, Erlend R.M.

AU - Grau-Crespo, Ricardo

AU - Walsh, Aron

AU - Bush, Ian J.

AU - Catlow, C. Richard A.

AU - Woodley, Scott M.

PY - 2012/8

Y1 - 2012/8

N2 - For many years ab initio electronic structure calculations based upon density functional theory have been one of the main application areas in high performance computing (HPC). Typically, the Kohn-Sham equations are solved by minimisation of the total energy functional, using a plane wave basis set for valence electrons and pseudopotentials to obviate the representation of core states. One of the best known and widely used software for performing this type of calculation is the Vienna Ab initio Simulation Package, VASP, which currently offers a parallelisation strategy based on the distribution of bands and plane wave coefficients over the machine processors. We report here an improved parallelisation strategy that also distributes the k-point sampling workload over different processors, allowing much better scalability for massively parallel computers. As a result, some difficult problems requiring large k-point sampling become tractable in current computing facilities. We showcase three important applications: dielectric function of epitaxially strained indium oxide, solution energies of tetravalent dopants in metallic VO 2, and hydrogen on graphene.

AB - For many years ab initio electronic structure calculations based upon density functional theory have been one of the main application areas in high performance computing (HPC). Typically, the Kohn-Sham equations are solved by minimisation of the total energy functional, using a plane wave basis set for valence electrons and pseudopotentials to obviate the representation of core states. One of the best known and widely used software for performing this type of calculation is the Vienna Ab initio Simulation Package, VASP, which currently offers a parallelisation strategy based on the distribution of bands and plane wave coefficients over the machine processors. We report here an improved parallelisation strategy that also distributes the k-point sampling workload over different processors, allowing much better scalability for massively parallel computers. As a result, some difficult problems requiring large k-point sampling become tractable in current computing facilities. We showcase three important applications: dielectric function of epitaxially strained indium oxide, solution energies of tetravalent dopants in metallic VO 2, and hydrogen on graphene.

KW - DFT

KW - k-Points

KW - Methods of electronic structure calculations

KW - Parallelization

KW - Plane waves

UR - http://www.scopus.com/inward/record.url?scp=84860282601&partnerID=8YFLogxK

U2 - 10.1016/j.cpc.2012.03.009

DO - 10.1016/j.cpc.2012.03.009

M3 - Article

AN - SCOPUS:84860282601

VL - 183

SP - 1696

EP - 1701

JO - Computer Physics Communications

JF - Computer Physics Communications

SN - 0010-4655

IS - 8

ER -