JuNoLo - Jülich nonlocal code for parallel post-processing evaluation of vdW-DF correlation energy |
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Authors: | Predrag Lazi? Nicolae Atodiresei Mojtaba Alaei Stefan Blügel |
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Affiliation: | a Institut für Festkörperforschung (IFF) and Institute for Advanced Simulation (IAS), Forschungszentrum Jülich, 52425 Jülich, Germany b Physikalisches Institut, Westfälische Wilhelms Universität Münster, Wilhelm-Klemm-Str. 10, 48149 Münster, Germany c Rudjer Boškovi? Institute, PO Box 180, 10002 Zagreb, Croatia d The Institute of Scientific and Industrial Research, Osaka University, 567-0047 Osaka, Japan |
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Abstract: | Nowadays the state of the art Density Functional Theory (DFT) codes are based on local (LDA) or semilocal (GGA) energy functionals. Recently the theory of a truly nonlocal energy functional has been developed. It has been used mostly as a post-DFT calculation approach, i.e. by applying the functional to the charge density calculated using any standard DFT code, thus obtaining a new improved value for the total energy of the system. Nonlocal calculation is computationally quite expensive and scales as N2 where N is the number of points in which the density is defined, and a massively parallel calculation is welcome for a wider applicability of the new approach. In this article we present a code which accomplishes this goal.Program summaryProgram title: JuNoLoCatalogue identifier: AEFM_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEFM_v1_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.htmlNo. of lines in distributed program, including test data, etc.: 176 980No. of bytes in distributed program, including test data, etc.: 2 126 072Distribution format: tar.gzProgramming language: Fortran 90Computer: any architecture with a Fortran 90 compilerOperating system: Linux, AIXHas the code been vectorised or parallelized?: Yes, from 1 to 65536 processors may be used.RAM: depends strongly on the problem's size.Classification: 7.3External routines:• FFTW (http://www.tw.org/)• MPI (http://www.mcs.anl.gov/research/projects/mpich2/ or http://www.lam-mpi.org/)Nature of problem: Obtaining the value of the nonlocal vdW-DF energy based on the charge density distribution obtained from some Density Functional Theory code.Solution method: Numerical calculation of the double sum is implemented in a parallel F90 code. Calculation of this sum yields the required nonlocal vdW-DF energy.Unusual features: Binds to virtually any DFT program.Additional comments: Excellent parallelization features.Running time: Depends strongly on the size of the problem and the number of CPUs used. |
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Keywords: | 71 15 -m 71 15 Mb 71 45 Gm |
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