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physics.comp-ph1999★ 7 cited
Object-oriented construction of a multigrid electronic-structure code with Fortran 90
Yong-Hoon Kim, In-Ho Lee, Richard M. Martin
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 con…
physics.comp-ph1999★ 34 cited
One-way multigrid method in electronic structure calculations
In-Ho Lee, Yong-Hoon Kim, Richard Martin
We propose a simple and efficient one-way multigrid method for self-consistent electronic structure calculations based on iterative diagonalization. Total energy calculations are p…