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Hirata Group (Theoretical &
Computational Chemistry)
Quantum Theory
Project and
The Center
for Macromolecular Science and Engineering,
Departments of Chemistry and
Physics, University
of Florida
X2B1 photoelectron band of H2O
Our group conducts research in
theoretical and computational chemistry at several unexplored fronts:
(1) First-principles
electronic structure theories of extended systems;
(2) Automated
symbolic algebra for quantum chemistry and electronic many-body
methods;
(3) Vibrational many-body
methods;
(4) Fast
electronic structure methods for large systems;
(5) Grid-based general differential equation solver.
We possess necessary expertise for these
projects that ranges from density functional theory, perturbation theory,
coupled-cluster theory, to their relativistic, excited-state, and
time-dependent variants. The PI has published over 70 journal articles, book
chapters, and proceedings and coauthored several quantum chemistry computer
programs.
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Professor So Hirata will receive a research grant from
American Chemical Society Petroleum
Research Fund for “Predictive Property Simulations for Plastic Photovoltaics.”
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“Radiation
Induced Molecular Phenomena in Nucleic Acids” has been published by Springer.
It contains a chapter written by Hirata, Fan, Shiozaki,
and Shigeta.
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Our paper “Fast
electron correlation methods for molecular clusters without basis set superposition
errors” (J. Chem. Phys. 128,
074103, 2008) is the 8th most downloaded article in February,
2008.
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Dr. Muneaki Kamiya, a former postdoctoral
researcher, has been appointed to an Assistant
Professor at Gifu University.
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Mr. Toru Shiozaki is a recipient of a prestigious JSPS (Japan
Society for the Promotion of Science) Fellowship for Young Scientists.
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Mr. Toru Shiozaki’s M.Sc. Thesis
has received
an award from the Department of
Applied Chemistry, The University
of Tokyo.
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Professor So
Hirata is a
winner of the Hewlett–Packard
Outstanding Junior Faculty Award (2008) presented by ACS COMP Division
and Hewlett–Packard Company.
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US Department of
Energy, Office of Basic Energy Sciences has authorized funds to support our research
program (2007–2010) on electronic and vibrational many-body methods.
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Professor So
Hirata has
become a member of The Center for
Macromolecular Science and Engineering. He has also been appointed as Affiliate
Assistant Professor of Physics Department.
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Mr. Toru Shiozaki (“Grid-based Hartree–Fock and second-order Møller–Plesset perturbation methods for atoms and polyatomic
molecules”) is a winner of Best
Poster Award of 3rd Asian Pacific Conference of Theoretical
and Computational Chemistry. Congratulations!
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Our paper “High-order
electron-correlation methods with scalar relativistic and spin-orbit
corrections” (J. Chem. Phys. 126,
024104, 2007) is the 7th most downloaded article in January,
2007.
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Graduate Research
Professor Rodney J. Bartlett, Quantum Theory Project, is the winner of The Schrödinger Medal of WATOC.
Congratulations!
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Florida Gators (football & basketball) are the double-crown
National Champions!
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Dr. Takeshi Yanai, our long-term collaborator and visitor to our group,
has been appointed to an Associate
Professor at the Institute for Molecular Science, Okazaki, Japan.
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Graduate Research
Professor Rodney J. Bartlett, Quantum Theory Project, is the winner of 2007 ACS Award in Theoretical Chemistry
sponsored by IBM Corporation. This is the most prestigious international
award in the field. Congratulations! (Pictures)
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Mr. Nathan
Tennyson is a
recipient of Chemical Physics
Scholarship from the Chemical Physics Center
of the University
of Florida.
Congratulations.
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Dr. Valerie
Rodriguez-Garcia
has been awarded a prestigious fellowship
from the National Research Council of the National Academies. Dr.
Rodriguez-Garcia has also been selected to receive an NSF-funded UF SEAGEP postdoctoral award.
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Coupled-cluster
singles and doubles for extended systems. S. Hirata, R. Podeszwa,
M. Tobita, and R. J. Bartlett, The Journal of Chemical Physics 120, 2581–2592
(2004).
Tensor contraction engine: abstraction and
automated parallel implementation of configuration-interaction,
coupled-cluster, and many-body perturbation theories. S. Hirata, The
Journal of Physical Chemistry A, 107, 9887–9897 (2003).
Time-dependent density functional study of the
electronic excited states of polycyclic aromatic hydrocarbon radical cations. S. Hirata, M. Head-Gordon, J. Szczepanski, and M. Vala, The
Journal of Physical Chemsitry A, 107,
4940–4951 (2003).
Exact exchange treatment for molecules in
finite-basis-set Kohn–Sham theory. S. Ivanov,
S. Hirata, and R. J. Bartlett, Physical Review Letters, 83, 5455–5458 (1999).
Density functional crystal orbital study on the
normal vibrations and phonon dispersion curves of all-trans polyethylene. S. Hirata
and S. Iwata, The Journal of Chemical
Physics, 108, 7901–7908
(1998).
Density-functional crystal orbital study on the
structures and energetics of polyacetylene isomers.
S. Hirata, H. Torii, and M. Tasumi, Physical Review B, 57, 11994–12001 (1998).
Research
Keywords
Quantum chemistry; theoretical chemistry; computational
chemistry
electron correlation; many-body theory; electronic
structure
Density functional theory; time-dependent density
functional theory
Coupled-cluster theory; many-body perturbation theory;
configuration-interaction theory
Polymers; polycyclic aromatic hydrocarbons; polyenes
Optical absorption spectroscopy; photoelectron
spectroscopy
infrared and Raman spectroscopy; inelastic neutron
scattering
Symbolic
algebra; computer algebra; high-performance computing; parallel computing
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