KAWATA, Masaaki (Ph.D.)

　

　

Current Position

Senior Research Scientist,
Grid Technology Research Center
National Institute of Advanced Industrial Science and Technology

Contact Information

KAWATA, Masaaki
Grid Technology Research Center
National Institute of Advanced Industrial Science and Technology
AIST Tsukuba Central 2, Tsukuba, 305-8568, JAPAN

Phone: +81(298)61-3050
Fax: +81(298)62-6610
E-mail:

Encryption by PGP public key of m.kawata

Career Summary

1995.9
 Ph.D., Department of Chemistry,
Graduate School of Science, Kyoto University, Kyoto, Japan
1995.9
 Department of Chemistry, Columbia University, New York, USA
1997.10
 Department of Physical Chemistry,
National Institute of Materials and Chemical Research, Tsukuba, Japan
1999.10
 Computational Science Group,
National Institute of Advanced Interdisciplinary Research, Tsukuba, Japan
2001.4
 Research Institute of Computational Science,
National Institute of Advanced Industrial Science and Technology, Tsukuba, Japan
2001.11
 Tsukuba Advanced Computing Center,
National Institute of Advanced Industrial Science and Technology, Tsukuba, Japan
2002.1
 Grid Technology Research Center,
National Institute of Advanced Industrial Science and Technology, Tsukuba, Japan


Research Theme

The research themes of the Grid Science Application Team of Grid Technology Research Center in AIST span a wide range of problems in computational science based on the grid computing technology, from bioinformatics on high-speed information grid to nanotechnology simulations with supercomputers networks. My main research theme is to invent new simulation methods and algorithms for molecular simulations on the grid, to implement the large-scale scientific simulations by using the grid, and to solve the data-intensive computing applications with the grid.
One of our recent results is the development of the computationally efficient methods to calculate the Coulomb interactions in three-dimensional systems with two-dimensional periodicity. We proposed a formulation for accelerating the calculation of the two-dimensional Ewald method by using the B-spline interpolations and the fast Fourier transform, which we refer to as the 2D-PME method (see list of publications). The source code for the method is available from this website or upon request by e-mail (see below).


Recent Publications

(1)
 Tsuneyasu Okabe, Masaaki Kawata, Masuhiro Mikami,
"Replica-exchange Monte Carlo method for the isobaric-isothermal ensemble"
Chemical Physics Letters, vol.335 p435 (2001).
(2)
 Masaaki Kawata, Masuhiro Mikami,
"Rapid calculation of two-dimensional Ewald summation",
Chemical Physics Letters, vol. 340 p157 (2001).
(3)
 Masaaki Kawata, Umpei Nagashima,
"Particle mesh Ewald method for three-dimensional systems with two-dimensional periodicity",
Chemical Physics Letters, vol.340 p165 (2001).
(4)
 Masaaki Kawata, Masuhiro Mikami, Umpei Nagashima,
"Rapid calculation of the Coulomb component of the stress tensor for three-dimensional systems with two-dimensional periodicity",
The Journal of Chemical Physics, vol.115 p4457 (2001).
(5)

Masaaki Kawata, Masuhiro Mikami, Umpei Nagashima,
"Computationally efficient method to calculate Coulomb interactions in three-dimensional systems with two-dimensional periodicity",
The Journal of Chemical Physics, vol.116 p3430 (2002).

　

Software

2D_PME

2D_PME is a program to calculate the Coulomb interactions by using the Ewald method and by using the particle-mesh Ewald method for three-dimensional systems with two-dimensional periodicity.
Copyright: This program is copyrighted by National Institute of Advanced Industrial Science and Technology.
License: This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.
Download: Version 1.0 of 2D_PME can be downloaded from here (DOWNLOAD).
Acknowledgment: Please see README in the program.
Feedback: If you have any comments or questions, please contact me (see contact address).


Link