Density Functional Theory – OpenMX

seminar_photoThursday, 7 April 2011, 12:00-13.00

Prof. Taisuke Ozaki

Japan Advanced Institute of Science and Technology (JAIST)


During the last three decades continuous efforts have been devoted to extend applicability of the density functional theory (DFT) to large-scale systems, leading to realization of more realistic simulations close to experimental conditions. In this talk, I will introduce our recent developments of low-order scaling methods for eigenvalue problem and evaluation of exact exchange energy towards the direction [1-5]. It is demonstrated that a linear-scaling Krylov subspace method [1], combined with effective screening medium (ESM) method [6], enables us to simulate a bias induced chemical reaction in lithium battery. Moreover, a numerically exact low-order scaling method is presented [2,3], which directly evaluates selected elements of density matrix using a nested dissection approach. Finally, an exchange functional by a range-separated exchange hole, whose computational cost is linear-scaling, is proposed to calculate the exact exchange energy [4]. I will also summarize the OpenMX project [5] in an east Asian community to develop a platform for large-scale DFT simulations.

[1] T. Ozaki, PRB 74, 245101 (2006).
[2] T. Ozaki, PRB 75, 035123 (2007).
[3] T. Ozaki, PRB 82, 075131 (2010).
[4] M. Toyoda and T. Ozaki, PRA, in press.
[6] M. Otani and O. Sugino,  PRB 73, 115407 (2006).

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