Nakata Maho's page

What's new

• 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.

Tutorials

• Books on 2-RDM.

Blog and twitter

• Nakata Maho's Research blog
• Nakata Maho's twitter

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).
• 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

Thesis

Profile

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.

• SDPA-QD, DD

  QD version of SDPA-GMP.

• SDPA 7.0, 7.1, 7.3...

  ./configure part and some tests. etc etc.

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