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Object-oriented construction of a multigrid electronic-structure code with Fortran 90. (English) Zbl 0966.65100

Authors’ 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 is presented.

MSC:

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