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

DOI10.1016/S0010-4655(00)00056-4zbMATH Open0966.65100MaRDI QIDQ1587740FDOQ1587740

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

performancescientific computingfinite difference methodobject-oriented programmingmultigrid methoddensity-functional theoryelectronic structureFortran 90

Mathematics Subject Classification ID

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

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)

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

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