Nakata Maho's page

Nakata Maho, Ph.D, is a scientist/a researcher, mainly interested in theoretical and/or quantum chemistry.

What's new

2009/10/21: ``Size extensivity of the variational reduced-density-matrix method'' has been published. Phys. Rev. A 80 042109 (2009).
2009/10/6: MPACK 0.5.1 has been uploaded.
2009/9/1: I have a talk at 20th International Symposium on Mathematical Programming, Chicago, August 23-28, 2009; and slide is here Multiple precision arithmetic versions of SDP Solvers; SDPA-GMP, SDPA-QD and SDPA-DD. I also talked about MPACK; multi precision arithmetic version of BLAS and LAPACK.
2009/8/10: SCOPE第二回で発表しました。スライド第一部 : 量子化学からでてくる半正定値計画と多倍長計算第二部 : オープンソースコミュニティでのソフトウェア開発とコミュニティマネジメントについてOpenOffice.org/FreeBSD.orgへの参加を通してをアップロードしました。
2009/8/6: My thesis has been uploaded.
2009/7/16: 縮約密度行列の直接変分法の講義レジュメをアップロードしました(首都大学東京・理工学研究科物理化学特別講義II(化学特論 VII分子の理論と計算)。
2009/6/8: Nakata Maho's Research blog has been launched.
2009/6/8: Invited Talk slide!The Reduced Density Matrix Method: Current status and open problems has been uploaded.
2009/5/23: Maho on TV (34min30sec-34min40sec) Wonder-Wonder「伝説の魔球に挑む」2009/5/23 NHK総合テレビ
2009/3/3: my slide(Development of MPACK; MBLAS and MLAPACK) for "多倍長精度計算フォーラム"(Forum for multiple precision arithmetic calculation) has been uploaded.
2009/2/16: my public pgp key has been uploaded.
2009/1/8: MPACK (MBLAS/MLAPACK) has been moved to sourceforge.net.
2008/8/11: A preprint is uploaded Strange Behaviors of Interior-point Methods for Solving Semidefinite Programming Problems in Polynomial Optimization .
2008/7/23: MPACK: 0.0.4, multiple precision BLAS has been finished (version 0.0.4).
2008/6/24: Now I'm preparing MPACK (Multiple precision arithmetic BLAS and LAPACK).
2008/6/11: Upload some slides, publication list.
2008/4/10: SDPA-GMP has been released .
2007/11/2: This page has been moved to RIKEN.
2007/11/1: Nakata Maho's page has been created.

Research

For more info, see Research interests.

Second-order reduced density matrix, N-Representability, the RDM method, density matrix variational theory.
Quantum/Theoretical Chemistry.
Positive semidefinite programming, Mathematical programming.

Selected publications

For complete publications, see Publications.

Maho Nakata, Hiroshi Nakatsuji, Masahiro Ehara, Mituhiro Fukuda, Kazuhide Nakata, and Katsuki Fujisawa
``Variational calculations of fermion second-order reduced density matrices by semidefinite programming algorithm.'' Journal of Chemical Physics, 114, 8282-8292 (2001).
Maho Nakata, Masahiro Ehara and Hiroshi Nakatsuji
``Density matrix variational theory: Application to the potential energy surfaces and strongly correlated systems.'' Journal of Chemical Physics, 116, 5432-5439 (2002).
Maho Nakata, Masahiro Ehara, Koji Yasuda, and Hiroshi Nakatsuji
``Direct determination of second-order density matrix using density equation: Open-shell system and excited state.'' Journal of Chemical Physics, 112, 8772-8778 (2000).

Slides

For more slides, see Slides. All slides are in PDF.

Thesis

My thesis in 2003.

Information

Contact address

Nakata Maho, Ph. D. Special Postdoctoral Researcher at RIKEN, ACCC.
RIKEN (The Institute of Physical and Chemical Research)
Advanced Center for Computing and Communication, RIKEN
2-1, Hirosawa Wako-city, Saitama, 351-0198, JAPAN
E-mail: maho@riken.jp, chat95@mac.com

Softwares

MPACK (MBLAS, MLAPACK) multiple precision arithmetic version of BLAS and LAPACK.
SDPA-GMP Initial release 2008/4/10
I started to program SDPA-GMP based on SDPA 6.1, and integrated since 7.0. All the multiple pricision part and ./configure part.
SDPA 7.0
./configure part and some tests.

Misc Stuffs

PGP Key

Here is NAKATA Maho's pgp key.

Nakata Maho