TY - JOUR
T1 - Predictive electronic and vibrational many-body methods for molecules and macromolecules
AU - Hirata, So
AU - Yagi, Kiyoshi
N1 - Funding Information:
So Hirata received B.S. (1994) and M.S. (1996) from The University of Tokyo and Ph.D. (1998) from The Graduate University for Advanced Studies. He spent subsequent three years first at University of California, Berkeley as a visiting scholar and then at University of Florida as a postdoctoral research associate. He was a senior research scientist at Pacific Northwest National Laboratory (2001–2004) prior to being appointed as an assistant professor at University of Florida in 2004. He is a recipient of Japan Society for the Promotion of Science Research Fellowship for Young Scientists (1996–1999), Hewlett–Packard Outstanding Junior Faculty Award (2008), and Medal of the International Academy of Quantum Molecular Science (2008).
Funding Information:
S.H. thanks the US Department of Energy, Office of Science, Office of Basic Energy Sciences (DE-FG02-04ER15621), US National Science Foundation (CHE-0450462), and University of Florida Division of Sponsored Research. K.Y. thanks the Grant-in-Aid for Scientific Research (KAKENHI) on Priority Areas ‘Molecular Science for Supra Functional Systems’ [477] from MEXT, Japan, and the Core Research for Evolutional Science and Technology (CREST) Program ‘High Performance Computing for Multi-Scale and Multi-Physics Phenomena’ of the Japan Science and Technology Agency (JST). We thank Professor Richard Saykally for the invitation to contribute this Letter and Professor Kimihiko Hirao for years of fruitful collaboration. Current and former members of our laboratories, in particular, Dr. Peng-Dong Fan, Professor Muneaki Kamiya, Dr. Valerie Rodriguez-Garcia, and Mr. Toru Shiozaki, have contributed significantly to the work reviewed in this Letter.
PY - 2008/10/23
Y1 - 2008/10/23
N2 - Chemical simulations with predictive accuracy are being realized by hierarchical many-body methods for treating electrons and vibrations. Ascending these hierarchies one can reach arbitrarily high accuracy and extract reliable chemical information without conducting an experiment. Some of our methodological developments intended to make such simulations possible or more widely applicable are reviewed, including (1) a computer-aided approach to developing converging many-body methods for electrons and its application to a novel class of complex electron-correlation methods, (2) an effort to reduce the errors arising from the expansion bases of electronic wave functions, (3) an extension of mathematical techniques established in electronic many-body methods to anharmonic molecular vibrations and vibrationally averaged quantities, and (4) two approaches to extending these systematic electronic and vibrational methods to large molecules and solids.
AB - Chemical simulations with predictive accuracy are being realized by hierarchical many-body methods for treating electrons and vibrations. Ascending these hierarchies one can reach arbitrarily high accuracy and extract reliable chemical information without conducting an experiment. Some of our methodological developments intended to make such simulations possible or more widely applicable are reviewed, including (1) a computer-aided approach to developing converging many-body methods for electrons and its application to a novel class of complex electron-correlation methods, (2) an effort to reduce the errors arising from the expansion bases of electronic wave functions, (3) an extension of mathematical techniques established in electronic many-body methods to anharmonic molecular vibrations and vibrationally averaged quantities, and (4) two approaches to extending these systematic electronic and vibrational methods to large molecules and solids.
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U2 - 10.1016/j.cplett.2008.07.087
DO - 10.1016/j.cplett.2008.07.087
M3 - Article
AN - SCOPUS:53549106911
SN - 0009-2614
VL - 464
SP - 123
EP - 134
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -