One-way multigrid method in electronic-structure calculations

In-Ho Lee, Yong-Hoon Kim, and Richard M. Martin
Phys. Rev. B 61, 4397 – Published 15 February 2000
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Abstract

We propose a simple and efficient one-way multigrid method for self-consistent electronic structure calculations based on iterative diagonalization. Total energy calculations are performed on several different levels of grids starting from the coarsest grid, with wave functions transferred to each finer level. The only changes compared to a single grid calculation are interpolation and orthonormalization steps outside the original total energy calculation and required only for transferring between grids. This feature results in a minimal amount of code change, and enables us to employ a sophisticated interpolation method and noninteger ratio of grid spacings. Calculations employing a preconditioned conjugate gradient method are presented for two examples, a quantum dot and a charged molecular system. Use of three grid levels with grid spacings 2h, 1.5h, and h decreases the computer time by about a factor of 5 compared to single level calculations.

  • Received 17 September 1999

DOI:https://doi.org/10.1103/PhysRevB.61.4397

©2000 American Physical Society

Authors & Affiliations

In-Ho Lee

  • School of Physics, Korea Institute for Advanced Study, Cheongryangri-dong, Dongdaemun-gu, Seoul 130-012, Korea

Yong-Hoon Kim and Richard M. Martin

  • Department of Physics, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801

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Issue

Vol. 61, Iss. 7 — 15 February 2000

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