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- Dam Hieu Chi, Nguyen Thanh Cuong, +5 authors Hidemi Nagao
- 2006

We present a DFT study for the adsorption of single Pt atom and Pt clusters on graphene surface and carbon nanotube. Adsorption of a Pt atom shows a heavy dependence of binding energy on the graphene curvature. The adsorbed Pt atoms tend to form clusters, than to disperse on the graphene surface. The Pt–Pt bond length and the charge transfer from Pt… (More)

- Myung Joon Han, Taisuke Ozaki, Jaejun Yu
- The Journal of chemical physics
- 2005

To investigate the electronic structure and magnetic properties of manganese oxide clusters, we carried out first-principles electronic structure calculations for small MnO clusters. Among various structural and magnetic configurations of the clusters, the bulklike [111]-antiferromagnetic ordering is found to be favored energetically, while the surface… (More)

- Truong Vinh Truong Duy, Taisuke Ozaki
- Computer Physics Communications
- 2014

With tens of petaflops supercomputers already in operation and exaflops machines expected to appear within the next 10 years, efficient parallel computational methods are required to take advantage of such extreme-scale machines. In this paper, we present a three-dimensional domain decomposition scheme for enabling large-scale electronic calculations based… (More)

- Truong Vinh Truong Duy, Taisuke Ozaki
- Computer Physics Communications
- 2014

The fast Fourier transform (FFT) is undoubtedly an essential primitive that has been applied in various fields of science and engineering. In this paper, we present a decomposition method for parallelization of multi-dimensional FFTs with smallest communication amount for all ranges of the number of processes compared to previously proposed methods. This is… (More)

- Masayuki Toyoda, Taisuke Ozaki
- The Journal of chemical physics
- 2009

A numerical method to calculate the four-center electron-repulsion integrals for strictly localized pseudoatomic orbital basis sets has been developed. Compared to the conventional Gaussian expansion method, this method has an advantage in the ease of combination with O(N) density functional calculations. Additional mathematical derivations are also… (More)

- Masayuki Toyoda, Taisuke Ozaki
- Computer Physics Communications
- 2010

We propose a new method for the numerical evaluation of the spherical Bessel transform. A formula is derived for the transform by using an integral representation of the spherical Bessel function and by changing the integration variable. The resultant algorithm consists of a set of the Fourier transforms and numerical integrations over a linearly spaced… (More)

- Truong Vinh Truong Duy, Taisuke Ozaki
- ArXiv
- 2015

- Tsukuru Ohwaki, Minoru Otani, Tamio Ikeshoji, Taisuke Ozaki
- The Journal of chemical physics
- 2012

A method for large-scale first-principles molecular dynamics (MD) simulations on electrochemical systems has been developed by combining the effective screening medium (ESM) method with O(N) density functional theory (DFT). This implementation has been significantly simplified by the introduction of neutral atom potentials, which minimizes the modifications… (More)

- Truong Vinh Truong Duy, Taisuke Ozaki
- ICS
- 2013

We present a decomposition method for the parallelization of multi-dimensional FFTs with two distinguishing features: adaptive decomposition and transpose order awareness for achieving minimal communication volume. Based on a row-wise decomposition that translates the multi-dimensional data into one-dimensional data for equally allocating to the processes,… (More)

There are some precipitates that undergo transition from a coherent to semi-coherent state during growth. An example of such a precipitate in steel is carbide with a NaCl-type structure, such as TiC and NbC. The interface energy between carbide precipitate and iron is obtained via large-scale first-principles electronic structure calculation. The strain… (More)