So Hirata
Assistant Professor
Quantum Theory Project
Department of Chemistry
NPB 2326, P.O.Box 118435
Gainesville, FL 32611-8435
(352) 392-6976
hirata (at) qtp.ufl.edu

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.

	Our paper “Fast electron correlation methods for molecular clusters without basis set superposition errors” (J. Chem. Phys. 128, 074103, 2008) is the 8^th most downloaded article in February, 2008.
	Dr. Muneaki Kamiya, a former postdoctoral researcher, has been appointed to an Assistant Professor at Gifu University.
	Mr. Toru Shiozaki is a recipient of a prestigious JSPS (Japan Society for the Promotion of Science) Fellowship for Young Scientists.
	Mr. Toru Shiozaki’s M.Sc. Thesis has received an award from the Department of Applied Chemistry, The University of Tokyo.
	Professor So Hirata is a winner of the Hewlett–Packard Outstanding Junior Faculty Award (2008) presented by ACS COMP Division and Hewlett–Packard Company.
	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.
	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.
	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 3^rd Asian Pacific Conference of Theoretical and Computational Chemistry. Congratulations!
	Our paper “High-order electron-correlation methods with scalar relativistic and spin-orbit corrections” (J. Chem. Phys. 126, 024104, 2007) is the 7^th most downloaded article in January, 2007.
	Graduate Research Professor Rodney J. Bartlett, Quantum Theory Project, is the winner of The Schrödinger Medal of WATOC. Congratulations!
	Florida Gators (football & basketball) are the double-crown National Champions!
	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.
	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)
	Mr. Nathan Tennyson is a recipient of Chemical Physics Scholarship from the Chemical Physics Center of the University of Florida. Congratulations.
	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.

Selected publication (for the complete list, click here)

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