- Method and algorithm developments for solving the Schrodinger equation. In particular, algorithms for LSE method (see PRL 99, 240402 (2007).
- Application of Giant SAC-CI Method.
- Constructing accurate predictive quantum chemistry that is different from the conventional one.
- Constructing reliable method for giant molecular systems like crystals and proteins.
Explanation: These positions are suited to method & algorithm-developing, highly original, talented post-doc. and researchers.
- (1) Schrodinger equation provides a governing principle of chemistry, biology, and physics of matter. So, if we can solve the Schrodinger equation accurately, quantum chemistry would become a central science of these fields, giving confident theoretical predictions towards experiments. Though this was simply a dream for over 80 years, it has been realized recently by our efforts. The underlying mathematics is very simple. We want to extend our methodology to more realistic systems and we want to avoid too much empiricism from chemistry. Ref: H. Nakatsuji, H. Nakashima, et al, JCP, 113, 2949 (2000), 115, 2000 (2001), 127, 224104 (2007), 128, 124103 (2008); PRL, 93, 030403 (2004), 95, 050407 (2005), 99, 240402 (2007); PRA, 72, 062502 (2005), 72, 062110 (2005).
This is entirely new approach in quantum chemistry and different from the conventional one. We formulate accurately predictive quantum science by developing powerful algorithms and codes for computers.
- (2) Modern chemistry and biology deal with giant molecular systems in a highly systematic way and therefore, reliable knowledge on their electronic structures is of crucial importance. We have extended our SAC-CI methodology for ground and excited states to giant molecular systems. We extend this method to molecular crystals and proteins and apply it to photo-electronic processes of real interesting systems. Ref. JCP, 126, 084104 (2007).
Place of Research: Quantum Chemistry Research Institute Kyodai Katsura Venture Plaza, North Building 1-36 Goryo Oohara, Nishikyo-ku, Kyoto 615-8245, Japan
Web Site: www.qcri.or.jp
Director & Leader: Hiroshi Nakatsuji
Position: JST-CREST postdoctoral researcher belonging to QCRI This research is done along the CREST program “Realizing super-accurate predictions and giant-molecular designs: breakthrough of frontiers of quantum chemistry with innovative methodologies in computational science” (Deputy researcher, Hiroshi Nakatsuji) supported by JST (Japan Science and Technology Organization).
Salary: About 4 000 000 Yen/Year. For a post doc coming from overseas, air-flight fare of economy class will be supplied.
Period: One year basis. With mutual agreement, it can be elongated to March 2013.
Please send the following documents in doc or pdf file to Hiroshi Nakatsuji by the attachment of the e-mail to h.nakatsujiqcri.or.jp
- CV with recent photo and e-mail address.
- List of publication
- Most important papers (at least three)
- Explanation of your research results
- Plan of future research including dream
- Name of at least two scientists who can write a reference letter.
Any inquiry may also be sent to Hiroshi Nakatsuji at the above e-mail address.
Quantum Chemistry Research Institute
Kyodai Katsura Venture Plaza, North Building
1-36 Goryo Oohara, Nishikyo-ku, Kyoto 615-8245, Japan
web site : www.qcri.or.jp Tel&Fax: +81-75-634-3211