A survey of the parallel performance and accuracy of Poisson solvers for electronic structure calculations

Journal of Computational Chemistry

Volumn 35, Issue 6, 2014, Pages 427-444

  García Risueño, Pablo ^a,b,c   Alberdi Rodriguez, Joseba ^d   Oliveira, Micael J T ^e   Andrade, Xavier ^f   Pippig, Michael ^g   Muguerza, Javier ^d   Arruabarrena, Agustin ^d   Rubio, Angel ^d,h  

^a HUMBOLDT UNIVERSITY   (Germany)

^b UNIVERSITY OF ZARAGOZA   (Spain)

^c INSTITUTO DE QUÍMICA FÍSICA ROCASOLANO   (Spain)

^d UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

^e UNIVERSITY OF COIMBRA   (Portugal)

^f HARVARD UNIVERSITY   (United States)

^g CHEMNITZ UNIVERSITY OF TECHNOLOGY   (Germany)

^h CSIC   (Spain)

Author keywords

charge density; conjugate gradients; fast multipole method; Hartree potential; interpolating scaling functions; linear scaling; multigrid; parallel fast Fourier transform; parallelization; Poisson solver

Indexed keywords

CONJUGATE GRADIENTS; FAST MULTIPOLE METHOD; HARTREE POTENTIAL; INTERPOLATING SCALING FUNCTIONS; LINEAR SCALING; MULTI-GRID; PARALLELIZATIONS; POISSON SOLVERS;

CHARGE DENSITY; CLUSTER COMPUTING; FAST FOURIER TRANSFORMS;

ELECTRONIC STRUCTURE;

ALGORITHM; CHARGE; CHEMISTRY; COMPUTER SIMULATION; CONJUGATE GRADIENTS; FAST MULTIPOLE METHOD; HARTREE POTENTIAL; INTERPOLATING SCALING FUNCTIONS; LINEAR SCALING; METHODOLOGY; MULTIGRID; PARALLEL FAST FOURIER TRANSFORM; PARALLELIZATION; POISSON DISTRIBUTION; POISSON SOLVER; QUANTUM THEORY; REVIEW;

CHARGE DENSITY; CONJUGATE GRADIENTS; FAST MULTIPOLE METHOD; HARTREE POTENTIAL; INTERPOLATING SCALING FUNCTIONS; LINEAR SCALING; MULTIGRID; PARALLEL FAST FOURIER TRANSFORM; PARALLELIZATION; POISSON SOLVER;

ALGORITHMS; CHEMISTRY; COMPUTER SIMULATION; POISSON DISTRIBUTION; QUANTUM THEORY;

EID: 84893724338     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23487     Document Type: Review

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