Object-oriented construction of a multigrid electronic-structure code with Fortran 90

DOI10.1016/S0010-4655(00)00056-4MaRDI QIDQ1587740zbMATH OpenFDO

Authors Yong H. Kim, Richard Martin, In-Ho Lee

Publication date 16 August 2001

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/physics/9911031

zbMATH Keywords

density-functional theoryelectronic structurefinite difference methodFortran 90multigrid methodobject-oriented programmingperformancescientific computing

Mathematics Subject Classification ID

PDEs in connection with optics and electromagnetic theory (35Q60) Finite difference methods for boundary value problems involving PDEs (65N06) Multigrid methods; domain decomposition for boundary value problems involving PDEs (65N55) Complexity and performance of numerical algorithms (65Y20) Motion of charged particles (78A35) Finite difference methods applied to problems in optics and electromagnetic theory (78M20)

Abstract: We describe the object-oriented implementation of a higher-order finite-difference density-functional code in Fortran 90. Object-oriented models of grid and related objects are constructed and employed for the implementation of an efficient one-way multigrid method we have recently proposed for the density-functional electronic-structure calculations. Detailed analysis of performance and strategy of the one-way multigrid scheme will be presented.

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Cited in

(6)

• Computational materials science and engineering
• A grid-free abstraction of the Navier-Stokes equations in Fortran 95/2003
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• Fortran 90 implementation of the Hartree-Fock approach within the CNDO/2 and INDO models
• A general purpose \texttt{Fortran 90} electronic structure program for conjugated systems using Pariser-Parr-Pople model
• A FORTRAN-90 low-energy electron diffraction program (LEED90 v1.1)

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