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
SN - 0010-4655
VL - 183
SP - 1696
EP - 1701
JO - Computer Physics Communications
JF - Computer Physics Communications
IS - 8
ER -