Nakata Maho's page

What's new

• 2017/5/22: BLAS, LAPACKチュートリアル パート1 (基礎編) BLAS, LAPACKチュートリアル パート2 (GPU編)
• 2013/2/26: Update publication list.
• 2013/2/1: The RDM method has been applied to the 2D Hubbard model, and the paper has been published.
• 2012/12/05: Our A Fast implementation of matrix-matrix product in double-double precision on NVIDIA C2050 and application to semidefinite programming is selected as the Best Papers of The Third International Conference on Networking and Computing. Slide is here.
• 2012/12/04: Uploaded a slide :Some porting experience on Intel Xeon Phi. Presented at Super Computing 12, Intel Booth, 2012/11/14 13:55-
• 2012/12/03: My page has been moved to http://nakatamaho.riken.jp/.
• 2011/08/30: I had a talk at American Chemical Society National Meeting and Expositions at Denver, 2011.
• 2011/08/29: I have just uploded my new manuscript at arXiv. It is titled as "On the size-consistency of the reduced-density-matrix method and the unitary invariant diagonal $N$-representability conditions".
• 2011/08/24: BLAS, LAPACKチュートリアル パート2 (GPU編):計算工学Vol.16,No.3,2011を寄稿しました。ブログエントリ
• 2011/08/24: The slide for MS Core 6 workshop has been uploaded. "Acceleration of matrix-matrix product in double-double precision using GPU". This Rgemm works on NVIDIA C2050 GPU.
• 2011/6/6: Handbook on Semidefinite, Conic and Polynomial Optimizationに Latest Developments in the SDPA Family for Solving Large-Scale SDP's M. Yamashita, K. Fujisawa, M. Fukuda, K. Kobayashi, K. Nakata, and M. Nakata として寄稿しました。
• 2011/05/25: 計算工学講演会Vol.16で"GPU による倍々精度行列 - 行列積の高速化"を発表しました(論文)。プレゼン資料(PDF)
• 2011/05/20: 理研中村研で「縮約密度行列直接変分法の最近の進展について」という題でインフォーマルセミナーをしました(プレゼン資料)
• 2011/05/06: BLAS, LAPACKチュートリアル:計算工学Vol.16,No.2,2011を寄稿しました。ブログエントリ
• 2011/3/1: Slides of MPACK 0.6.7 presented at SIAM CSE.
• 2010/12/21: 日刊工業新聞の、「理研の最前線」に「縮約密度行列の直接決定法」という題で寄稿しました。
• 2010/11/18: I gave a lecture at NAIST about OpenOffice.org development: Blog entry (in details) and Slide (OpenOffice.org impress). Thanks for students and Dr. Komachi-sensei.
• 2010/10/21: Upload a preprint. Variational approach for the electronic structure calculation on the second-order reduced density matrices and the $N$-representability problem. (hopefully) This will be published in LECTURE NOTES SERIES(Institute for Mathematical Sciences,National University of Singapore).
• 2010/07/20: Our press release have been adpoted as Nikkei sangyo shimbun 2010/7/20.
• 2010/06/08: Photos at the 50th Sanibel symposium Photo1, Photo2 (I like this one).
• 2010/05/28: Press release we have calculated accurately three molecules using RDM method and a super computer. Fujitsu, Fujitsu (in English), Chuo univ.
• 2010/05/31: A paper for MPACK in Japanese has been uploaded.
• 2010/05/31: mpack 0.6.5 has been released. MPFR/MPC/double are supported. QA routines are improved.
• 2010/04/06: Nakata Maho's Blog in Japanese has been started
• 2010/04/02: MPACK project has been adopted by Microsoft Research Core 6 Blue Sky project.顛末(in Japanese)
• 2010/03/05: sdp problems in sdpa sparse format for the rdm method have been uploaded.
• 2010/03/05: plenary talk slide!slide at 50th sanibel symposium has been uploaded my talk was on 2010/2/25.
• 2010/01/13: mpack 0.6.4 has been released. now 90 mlapack routines supported. you can download from here. massive improvements of release enginnering. now, windows (mingw), macosx, linux and freebsd are supported.
• 2009/12/18: 100th citation my rdm paper jcp 114 8282 (2001) has been cited 100 times! (web of science)
• 2009/12/15: i'll have a mpack (mblas/mlapack) poster at hpcs2010.
• 2009/12/15 profile has been updated.
• 2009/11/26, 2009/12/11, i did two seminars about mpack (mblas/mlapack) @nii and @tokyo univ; here is the slide, details are here.
• 2009/11/24: mpack 0.6.0 has been uploaded.
• 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

• second-order reduced density matrix, n-representability, the rdm method, density matrix variational theory.new : sdp problems in sdpa sparce format for the rdm method. you can run by your own.
• quantum/theoretical chemistry.
• positive semidefinite programming, mathematical programming.
• high precision/arbitrary precision linear algebra (esp. BLAS and LAPACK)

tutorials

• books on 2-rdm.

Social Networking

• SlideShare
• FaceBook
• Twitter
• ResarchGate
• RunKeeper
• nakata maho's blog (in Japanese)
• nakata maho's research blog (in English)

selected 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).
  Citation count: 114 (2011/3/8)
• 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). Citation count: 60 (2011/3/8)
• 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). Citation count: 29 (2011/3/8)
• Maho Nakata, Bastiaan J. Braams, Katsuki Fujisawa, Mituhiro Fukuda, Jerome K. Percus, Makoto Yamashita, and Zhengji Zhao
  Variational calculation of second-order reduced density matrices by strong N-representability conditions and an accurate semidefinite programming solver Journal of chemical physics 128, 16 164113 (2008) Citation count: 14

invited talks (international)

• Nakata, Maho Recent progresses in the variational reduced-density-matrix method 50 th Sanibel Symposium, Florida, February 24 - March 2, 2010 University of Florida.
• Nakata Maho The Reduced Density Matrix Method: Current status and open problems, M. Nakata, 92nd Canadian Chemistry Con ference and Exhibition, May 30-June 3, 2009, Hamilton, Ontario, Canada.
• Nakata Maho The Reduced Density Matrix Method: Application Of T2' N-representability Conditionand Development of Highly Accurate Solver, Theory and Applications of Computational Chemistry 2008, Sep. 23 - 27, Shanghai, China.

invited talks (domestic)

• [1] 中田真秀 MPACK 0.5.0:多倍長精度版BLASのLAPACKの開発日本応用数理学会「行列・固有値問題の解法とその応用」研究部会 国立情報学研究所 20階セミナー室1 (2006), 2009/11/26

fund

• JSPS PD 2004-2007.
• Grant-in-Aid for Scientific Research (B) 21300017 from the Japan Society for the Promotion of Science (2009,2010, 2011).
• Microsoft Resarch core6 project

slides

thesis

profile

press release

• Press release we have calculated accurately three molecules using RDM method and a super computer. Fujitsu, Fujitsu (in English), Chuo univ.

contact address

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.

  • Maho Nakata, Bastiaan J. Braams, Katsuki Fujisawa, Mituhiro Fukuda, Jerome K. Percus, Makoto Yamashita, and Zhengji Zhao, "Variational calculation of second-order reduced density matrices by strong N-representability conditions and an accurate semidefinite programming solver", Journal of chemical physics 128, 16 164113 (2008)
  • Hans D. Mittelmann and Frank Vallentin, "High-Accuracy Semidefinite Programming Bounds for Kissing Numbers",Experiment. Math. Volume 19, Issue 2 (2010), 174-178.
  • Etienne de Klerk and Renata Sotirov, "A new library of structured semidefinite programming instances", Optimization Methods and Software, Volume 24, Issue 6 December 2009 , pages 959 - 971
  • H Waki, M Nakata, M Muramatsu, "Strange behaviors of interior-point methods for solving semidefinite programming problems in polynomial optimization", Computational Optimization and Applications, to appear.

• SDPA-QD, DD

  QD version of SDPA-GMP.

• SDPA 7.0, 7.1, 7.3...

  ./configure part and some tests. etc etc.

所属学会

• 日本応用数理学会
• 情報処理学会

Misc Stuffs

• FreeBSD related
• [in Japanese]贈答品に使えるお菓子
• Polyhedra (in Japanese)
• OpenOffice.org self introduction
• OpenOffice.org Blog
• mixi(social network)

PGP Key