Welcome to MANA-CPC homepage
The Computational Physical Chemistry (CPC) team in MANA is organised by Dr. Y. Tateyama,
a MANA Independent Scientist. The team members at present are
Dr. Yoshitaka Tateyama,
Dr. Masato Sumita (MANA research associate),
Dr. Keitaro Sodeyama (MANA research associate & JST-CREST),
Dr. Tomoki Kobori (MANA research associate)
and Mr. Zdenek Futera (Ph.D student from Charles University of Prague).
The size of the team is obviously small. But the academic activity is not really.
In fact we are enjoying many discussions about novel theories/computational methods
as well as update experimental findings in physics, chemistry and materials science.
The team is rather theory/method-oriented, and the primary targets are
fundamental problems in physical chemistry.
But we are also interested in understanding more realistic systems/phenomena.
Your visit to and discussion with us is very welcomed.
We are very pleased if we can have a collaboration with you for various issues of interest.
Members
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Yoshitaka Tateyama, Ph. D MANA Independent Scientist & JST-PRESTO Researcher JST-CREST Member & Member of NIMS ICNSEE (Kankyo Kyoten) - DFT-based free energy calculation for redox (electron transfer) reactions - DFT-based MD simulation of solid/solution interfaces - TDDFT-LR for excitation spectra - TDDFT-RTP for excited-states dynamics. - Large-scale calculations using BigDFT with wavelet basis set. |
Masato Sumita, Ph. D
MANA Research Associate
- DFT-based MD simulation of solid/solution interfaces
- CASSCF calculations for excited-states dynamics.
Keitaro Sodeyama, Ph. D
MANA Research Associate & JST-CREST postdoc
- DFT-based MD simulation of solid/solution interfaces
- Nuclear Orbital Molecular Orbital (NOMO) method
Tomoki Kobori, Ph. D
MANA Research Associate
- FMO linear combination MO (LCMO) method for biological systems
Zdenek Futera, Mr.
Ph D. student from Charles University of Prague
- QM/MM simulations for biological systems.
Saori Ichino, Ms.
Assistant for the team, in the MANA office
Former members
Chunping Hu, Ph. D
Assistant Professor
Department of Physics, Tokyo University of Science
Collaborations
- Dr. David Bowler (Univ. College London) and his group members
- Dr. Liyuan Han (NIMS Next-Generation Solar Cell Centre/ICNSEE) and his group members
- Dr. Jedeok Kim (NIMS Fuel Cell Centre/ICNSEE) and Dr. Yoshinori Tanaka (NIMS ICNSEE)
- Prof. Nicola Marzari (MIT) and his collaborators
- Dr. Patrick Sit (Temple/U PENN)
- Prof. Stefan Goedecker (Univ. of Basel) and his collaborators
- Prof. Shinji Tsuneyuki (Univ. of Tokyo)
- Prof. Michiel Sprik (Univ. of Cambridge) and his group members
- Dr. Jochen Blumberger (Univ. of Cambridge) and his group members
- Dr. Yoshiyuki Miyamoto (NEC nanoelectronics lab.) and his group members
- Prof. Osamu Sugino (ISSP, Univ. of Tokyo) and his group members
- Prof. Yasuaki Einaga (Keio Univ.) and his group members
- Prof. Kazuyuki Watanabe & Prof. Chunping Hu (Tokyo Univ. Science)
- Dr. Takahisa Ohno (NIMS-CMSC) and his group members
- ... There are several underground collaborations to appear soon...
Research Targets
Our main projects are as follows.
(1) Development and/or establishment of theories and computational methods for problems in physical chemistry
based on the "density functional theory (DFT) and ab-initio calculation techniques".
(2) Understanding microscopic mechanisms of elementary reactions in physical chemistry problems
by applying these DFT-based and ab-initio computations.
The particular fields of target are,
- Electrochemistry
- -redox reaction, electron transfer
- Photochemistry
- -photoexcitation spectra, excited-states dynamics
- Solution chemistry
- -solvent effect, aqueous solution science
- Hydrogen science
- -hydrogen in metals, hydrogen embrittlement
- Defect science
- -vacancy-hydrogen complex
- High pressure science.
From the application point of view, our targets are related to elementary reactions in catalysis, fuel cell, solar cells, aqueous chemistry, optical technology.
Misc.
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The "Computational Materials Science (CMS) seminar" is coordinated by Dr. Y. Tateyama
as well as Dr. M. Arai, Dr. Y. Nonomura and Dr. A. Tanaka.
This seminar series aims at discussion of fundamental
theories and calculational methods as well as individual problems in materials science.
For detail, visit the web page of the CMS seminar.
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The team activity is financially supported by JST-PRESTO (Sakigake), JSPS (Kiban-C), NIMS-MANA, NIMS-President
and NIMS internal budgets. The team can afford accepting visit/stay of the collaborators.
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Dr. Y. Tateyama is a member of "The Grand Challenge to Next-Generation Integrated Nanoscience" project
for Next Generation Supercomputer. Dr. C. Hu is also involved in this project.