Journal of the Society of Materials Science, Japan
Online ISSN : 1880-7488
Print ISSN : 0514-5163
ISSN-L : 0514-5163
Development of More Efficient Programs for the First-Principles Molecular-Dynamics Method Using the RMM-DIIS Scheme
Masanori KOHYAMAShingo TANAKAKazuyuki OKAZAKI
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2003 Volume 52 Issue 3 Pages 260-265

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Abstract

In the first-principles molecular-dynamics method using the ab initio pseudopotential method based on the density-functional theory, algorithms such as Car-Parrinello or conjugate-gradient schemes to obtain efficiently the electronic ground state are of primary importance. We have examined one of such algorithms, the RMM-DIIS (residual minimization/direct inversion in the iterative subspace) method, originally proposed by Pulay and recently implemented by Kresse and Furthmüller. This method is more suitable for parallel computations with respect to each wave function. We have developed the program using the RMM-DIIS method, and found that the RMM-DIIS method is quite effective especially for transition-metal large systems where the other schemes suffer very slow convergence.

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