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. Chunping Hu (MANA research associate) and
Dr. Masato Sumita (MANA research associate).
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.
What's new
Members
Yoshitaka Tateyama, Ph. D
MANA Independent Scientist & JST-PRESTO Researcher
-DFT-based free energy calculation for redox (electron transfer) reactions
-TDDFT-LR for excitation spectra.
-TDDFT-RTP for excited-states dynamics.
Chunping Hu, Ph. D
MANA Research Associate
-TDDFT-LR and modified LR for excitation spectra.
-Nonadiabatic coupling based on TDDFT-LR.
-TDDFT-RTP for excited-states dynamics.
Masato Sumita, Ph. D
MANA Research Associate
-DFT-based MD simulation of solution system.
-CASSCF calculations for excited-states dynamics.
- Collaborations:
- 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. Stefan Goedecker (Univ. of Basel) and his collaborators
- Prof. Nicola Marzari (MIT) and his collaborators
- Prof. Osamu Sugino (ISSP, Univ. of Tokyo) and his group members
- Dr. Takahisa Ohno (NIMS-CMSC) and his group members
- Prof. Masahiro Kitajima (Natl Defence Academy) 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.