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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
 
Our group conducts research in
theoretical and computational chemistry at several unexplored fronts:
(1) First-principles
electronic and vibrational structure theories of extended systems;
(2) Computer
algebra for electron-correlation methods, in particular,
explicitly correlated coupled-cluster (CC-F12)
methods and excited-state methods;
(3) Vibrational
many-body methods and the Born–Oppenheimer
approximation;
(4) Fast
electronic structure methods for molecular clusters and crystals;
(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 90 journal articles, book
chapters, and proceedings and coauthored several quantum chemistry computer
programs.
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Professor So
Hirata is
appointed as a member (beginning in January 2010) of the Editorial Advisory
Board of Theoretical Chemistry
Accounts published by Taylor & Francis.
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Mr. Murat Keçeli receives a Best Poster Prize from the 18th
Conference on Current Trends in
Computational Chemistry for his work on anharmonic lattice vibrations.
Congratulations!
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Professor So
Hirata is
appointed as a member (beginning in January 2010) of the Advisory Board of Physical Chemistry Chemical Physics published
by Royal Society of Chemistry.
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Mr. Murat Keçeli receives a Travel Award from Department of
Physics. Congratulations!
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Phys. Chem. Chem.
Phys. Perspective “Quantum
chemistry of macromolecules and solids” written by Hirata is the
inside cover article.
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Mr. Toru Shiozaki
is a winner of
the ACS Graduate Student Award in Computational Chemistry.
Congratulations!
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Professor So
Hirata has
been promoted to associate professor with tenure.
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Our undergraduate member, Mr. Edward Miller, has been admitted to graduate schools of Columbia, Duke, MIT, and Yale and will be joining Columbia University.
Congratulations!
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Professor So
Hirata is a recipient of the
Camille Dreyfus Teacher-Scholar Award for “the developments
and applications of predictive electronic and vibrational many-body methods
for molecules and macromolecules.”
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Our paper “Higher-order
explicitly correlated coupled-cluster methods” (J. Chem. Phys. 130, 054101, 2009) is the 4th
most downloaded article in February, 2009.
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Mr. Olaseni Sode (“Coupled-cluster and
many-body perturbation studies of energies, structures, and phonon
dispersion of solid hydrogen fluoride”) is a winner of 2009 Sanibel Symposium Graduate-Student
Poster Award. Congratulations!
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Dr. Yasuteru
Shigeta, our
collaborator and former visiting scholar in our laboratory, wins the Chemical Society of Japan Award for
Young Chemists, the most prestigious award for Japanese chemists 35
years old or younger. Congratulations!
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Florida Gators (football) are the BCS National Champions!
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Professor So
Hirata
receives an NSF Faculty Early Career
Development (CAREER) Award from for “Quantum Chemistry of Macromolecules.”
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Mr. Toru Shiozaki (“Explicitly-correlated
coupled-cluster methods without the standard approximation”) is a
winner of Best Presentation Prize at
the Annual Meeting of Japan Society
for Molecular Science (http://www.molsci.jp/prize.html).
Congratulations!
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Chem. Phys. Lett.
Frontiers Article “Predictive
electronic and vibrational many-body methods for molecules and macromolecules”
by Hirata and Yagi has been published with one of its figures on the cover.
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Mr. Toru Shiozaki (“Higher-order
explicitly-correlated coupled-cluster methods”) is a winner of WATOC 2008 Poster Prize.
Congratulations!
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Professor So
Hirata is the
winner of the Annual Medal of the
International Academy of Quantum Molecular Science (2008) (http://www.iaqms.org/IAQMS.awards.html).
The citation reads “for theory and algorithm developments of electron
correlated methods for molecules and extended systems.” He wishes to
thank Professors Kimihiko Hirao,
Rodney J. Bartlett, Michel Dupuis, Martin Head-Gordon, Keiji Morokuma,
Debashis Mukherjee, and Hiroshi Nakatsuji for award nomination and all
the IAQMS members for the selection.
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Professor So Hirata receives 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 in our laboratory, 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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