ＲＭＭ‐ＤＩＩＳ法を用いた効率的な第一原理分子動力学法プログラムの開発

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.