19952020

Research output per year

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Research Output

2007

Second- and third-order triples and quadruples corrections to coupled-cluster singles and doubles in the ground and excited states

Shiozaki, T., Hirao, K. & Hirata, S., Aug 2 2007, In : Journal of Chemical Physics. 126, 24, 244106.

Research output: Contribution to journalArticle

2006

Active-space coupled-cluster methods through connected quadruple excitations

Fan, P. D. & Hirata, S., Mar 20 2006, In : Journal of Chemical Physics. 124, 10, 104108.

Research output: Contribution to journalArticle

Advances in methods and algorithms in a modern quantum chemistry program package

Shao, Y., Molnar, L. F., Jung, Y., Kussmann, J., Ochsenfeld, C., Brown, S. T., Gilbert, A. T. B., Slipchenko, L. V., Levchenko, S. V., O'Neill, D. P., DiStasio, R. A., Lochan, R. C., Wang, T., Beran, G. J. O., Besley, N. A., Herbert, J. M., Yeh Lin, C., Van Voorhis, T., Hung Chien, S., Sodt, A. & 48 others, Steele, R. P., Rassolov, V. A., Maslen, P. E., Korambath, P. P., Adamson, R. D., Austin, B., Baker, J., Byrd, E. F. C., Dachsel, H., Doerksen, R. J., Dreuw, A., Dunietz, B. D., Dutoi, A. D., Furlani, T. R., Gwaltney, S. R., Heyden, A., Hirata, S., Hsu, C. P., Kedziora, G., Khalliulin, R. Z., Klunzinger, P., Lee, A. M., Lee, M. S., Liang, W., Lotan, I., Nair, N., Peters, B., Proynov, E. I., Pieniazek, P. A., Min Rhee, Y., Ritchie, J., Rosta, E., David Sherrill, C., Simmonett, A. C., Subotnik, J. E., Lee Woodcock, H., Zhang, W., Bell, A. T., Chakraborty, A. K., Chipman, D. M., Keil, F. J., Warshel, A., Hehre, W. J., Schaefer, H. F., Kong, J., Krylov, A. I., Gill, P. M. W. & Head-Gordon, M., Aug 2 2006, In : Physical Chemistry Chemical Physics. 8, 27, p. 3172-3191 20 p.

Research output: Contribution to journalReview article

Automated derivation and parallel computer implementation of renormalized and active-space coupled-cluster methods

Piecuch, P., Hirata, S., Kowalski, K., Fan, P. D. & Windus, T. L., Jan 1 2006, In : International Journal of Quantum Chemistry. 106, 1, p. 79-97 19 p.

Research output: Contribution to journalArticle

Automated symbolic algebra for quantum chemistry

Hirata, S., Oct 1 2006, In : Journal of Physics: Conference Series. 46, 1, p. 249-253 5 p., 036.

Research output: Contribution to journalArticle

Exact-exchange time-dependent density-functional theory with the frequency-dependent kernel

Shigeta, Y., Hirao, K. & Hirata, S., Jan 1 2006, In : Physical Review A - Atomic, Molecular, and Optical Physics. 73, 1, 010502.

Research output: Contribution to journalArticle

Franck-Condon factors based on anharmonic vibrational wave functions of polyatomic molecules

Rodriguez-Garcia, V., Yagi, K., Hirao, K., Iwata, S. & Hirata, S., Jul 14 2006, In : Journal of Chemical Physics. 125, 1, 014109.

Research output: Contribution to journalArticle

Higher-order equation-of-motion coupled-cluster methods for ionization processes

Kamiya, M. & Hirata, S., Aug 28 2006, In : Journal of Chemical Physics. 125, 7, 074111.

Research output: Contribution to journalArticle

Making more extensive use of the coupled-cluster wave function: From the standard energy expression to the energy expectation value

Meissner, L., Hirata, S. & Bartlett, R. J., Sep 1 2006, In : Theoretical Chemistry Accounts. 116, 4-5, p. 440-449 10 p.

Research output: Contribution to journalArticle

Symbolic algebra in quantum chemistry

Hirata, S., Aug 1 2006, In : Theoretical Chemistry Accounts. 116, 1-3, p. 2-17 16 p.

Research output: Contribution to journalArticle

2005

Active-space coupled-cluster study of electronic states of Be 3

Kowalski, K., Hirata, S., Włoch, M., Piecuch, P. & Windus, T. L., Dec 1 2005, In : Journal of Chemical Physics. 123, 7, 074319.

Research output: Contribution to journalArticle

Automated operation minimization of tensor contraction expressions in electronic structure calculations

Hartono, A., Sibiryakov, A., Nooijen, M., Baumgartner, G., Bernholdt, D. E., Hirata, S., Lam, C. C., Pitzer, R. M., Ramanujam, J. & Sadayappan, P., Sep 30 2005, In : Lecture Notes in Computer Science. 3514, I, p. 155-164 10 p.

Research output: Contribution to journalConference article

Exact-exchange time-dependent density-functional theory for static and dynamic polarizabilities

Hirata, S., Ivanov, S., Bartlett, R. J. & Grabowski, I., Mar 1 2005, In : Physical Review A - Atomic, Molecular, and Optical Physics. 71, 3, 032507.

Research output: Contribution to journalArticle

Fast electron correlation methods for molecular clusters in the ground and excited states

Hirata, S., Valiev, M., Dupuis, M., Xantheas, S. S., Sugiki, S. & Sekino, H., Aug 10 2005, In : Molecular Physics. 103, 15-16, p. 2255-2265 11 p.

Research output: Contribution to journalArticle

Improving the performance of direct coupled cluster analytical gradients algorithms

Perera, S. A., Rozyczko, P. B., Bartlett, R. J. & Hirata, S., Aug 10 2005, In : Molecular Physics. 103, 15-16, p. 2081-2083 3 p.

Research output: Contribution to journalArticle

Synthesis of high-performance parallel programs for a class of Ab Initio quantum chemistry models

Baumgartner, G., Auer, A., Bernholdt, D. E., Bibireata, A., Choppella, V., Cociorva, D., Gao, X., Harrison, R. J., Hirata, S., Krishnamoorthy, S., Krishnan, S., Lam, C. C., Lu, Q., Nooijen, M., Pitzer, R. M., Ramanujam, J., Sadayappan, P. & Sibiryakov, A., Feb 1 2005, In : Proceedings of the IEEE. 93, 2, p. 276-291 16 p.

Research output: Contribution to journalArticle

The exchange-correlation potential in ab initio density functional theory

Bartlett, R. J., Grabowski, I., Hirata, S. & Ivanov, S., Aug 8 2005, In : Journal of Chemical Physics. 122, 3, 034104.

Research output: Contribution to journalArticle

Vibrational and electronic absorption spectroscopy of dibenzo[b,def] chrysene and its ions

Wang, H., Szczepanski, J., Hirata, S. & Vala, M., Nov 3 2005, In : Journal of Physical Chemistry A. 109, 43, p. 9737-9746 10 p.

Research output: Contribution to journalArticle

2004

Combined coupled-cluster and many-body perturbation theories

Hirata, S., Fan, P. D., Auer, A. A., Nooijen, M. & Piecuch, P., Dec 22 2004, In : Journal of Chemical Physics. 121, 24, p. 12197-12207 11 p.

Research output: Contribution to journalArticle

Coupled-cluster singles and doubles for extended systems

Hirata, S., Podeszwa, R., Tobita, M. & Bartlett, R. J., Feb 8 2004, In : Journal of Chemical Physics. 120, 6, p. 2581-2592 12 p.

Research output: Contribution to journalArticle

Third-order Douglas-Kroll relativistic coupled-cluster theory through connected single, double, triple, and quadruple substitutions: Applications to diatomic and triatomic hydrides

Hirata, S., Yanai, T., De Jong, W. A., Nakajima, T. & Hirao, K., Feb 15 2004, In : Journal of Chemical Physics. 120, 7, p. 3297-3310 14 p.

Research output: Contribution to journalArticle

Vibrational and electronic absorption spectroscopy of 2,3-benzofluorene and its cation

Banisaukas, J., Szczepanski, J., Vala, M. & Hirata, S., Apr 29 2004, In : Journal of Physical Chemistry A. 108, 17, p. 3713-3722 10 p.

Research output: Contribution to journalArticle

2003

A New, Self-Contained Asymptotic Correction Scheme to Exchange-Correlation Potentials for Time-Dependent Density Functional Theory

Hirata, S., Zhan, C. G., Aprà, E., Windus, T. L. & Dixon, D. A., Nov 27 2003, In : Journal of Physical Chemistry A. 107, 47, p. 10154-10158 5 p.

Research output: Contribution to journalArticle

Connections between second-order Görling-Levy and many-body perturbation approaches in density functional theory

Ivanov, S., Hirata, S., Grabowski, I. & Bartlett, R. J., Jan 8 2003, In : Journal of Chemical Physics. 118, 2, p. 461-470 10 p.

Research output: Contribution to journalArticle

Local electronic excitation mechanism for nanofabrication of polydiacetylene molecular wire

Asai, Y., Hirata, S. & Yamashita, K., Dec 1 2003, In : Journal of the Physical Society of Japan. 72, 12, p. 3286-3290 5 p.

Research output: Contribution to journalArticle

NWChem: New functionality

Windus, T. L., Bylaska, E. J., Dupuis, M., Hirata, S., Pollack, L., Smith, D. M., Straatsma, T. P. & Aprà, E., Dec 1 2003, In : Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). 2660, p. 168-177 10 p.

Research output: Contribution to journalArticle

Time-dependent density functional study of the electronic excited states of polycyclic aromatic hydrocarbon radical ions

Hirata, S., Head-Gordon, M., Szczepanski, J. & Vala, M., Jun 19 2003, In : Journal of Physical Chemistry A. 107, 24, p. 4940-4951 12 p.

Research output: Contribution to journalArticle

UTChem - A program for ab initio quantum chemistry

Yanai, T., Nakano, H., Nakajima, T., Tsuneda, T., Hirata, S., Kawashima, Y., Nakao, Y., Kamiya, M., Sekino, H. & Hirao, K., Dec 1 2003, In : Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). 2660, p. 84-95 12 p.

Research output: Contribution to journalArticle

Vibrational and electronic spectroscopy of acenaphthylene and its cation

Banisaukas, J., Szczepanski, J., Eyler, J., Vala, M., Hirata, S., Head-Gordon, M., Oomens, J., Meijer, G. & Von Helden, G., Feb 13 2003, In : Journal of Physical Chemistry A. 107, 6, p. 782-793 12 p.

Research output: Contribution to journalArticle

2002

Ab initio density functional theory: OEP-MBPT(2). A new orbital-dependent correlation functional

Grabowski, I., Hirata, S., Ivanov, S. & Bartlett, R. J., Mar 15 2002, In : Journal of Chemical Physics. 116, 11, p. 4415-4425 11 p.

Research output: Contribution to journalArticle

Finite-basis-set optimized effective potential exchange-only method

Ivanov, S., Hirata, S. & Barlett, R. J., Jan 22 2002, In : Journal of Chemical Physics. 116, 4, p. 1269-1276 8 p.

Research output: Contribution to journalArticle

Preresonance Raman spectrum of the C13H9 fluorene-like radical

Szczepanski, J., Banisaukas, J., Vala, M., Hirata, S. & Wiley, W. R., Aug 1 2002, In : Journal of Physical Chemistry A. 106, 30, p. 6935-6940 6 p.

Research output: Contribution to journalArticle

Time-dependent density functional theory employing optimized effective potentials

Hirata, S., Ivanov, S., Grabowski, I. & Bartlett, R. J., Apr 15 2002, In : Journal of Chemical Physics. 116, 15, p. 6468-6481 14 p.

Research output: Contribution to journalArticle

Vibrational and electronic spectroscopy of the fluorene cation

Szczepanski, J., Banisaukas, J., Vala, M., Hirata, S., Bartlett, R. J. & Head-Gordon, M., Jan 10 2002, In : Journal of Physical Chemistry A. 106, 1, p. 63-73 11 p.

Research output: Contribution to journalArticle

2001

A crystalline orbital study of polydiacetylenes

Tobita, M., Hirata, S. & Bartlett, R. J., May 22 2001, In : Journal of Chemical Physics. 114, 20, p. 9130-9141 12 p.

Research output: Contribution to journalArticle

Can optimized effective potentials be determined uniquely?

Hirata, S., Ivanov, S., Grabowski, I., Bartlett, R. J., Burke, K. & Talman, J. D., Jul 22 2001, In : Journal of Chemical Physics. 115, 4, p. 1635-1649 15 p.

Research output: Contribution to journalArticle

Excitation energies from time-dependent density functional theory for linear polyene oligomers: butadiene to decapentaene

Hsu, C. P., Hirata, S. & Head-Gordon, M., Jan 18 2001, In : Journal of Physical Chemistry A. 105, 2, p. 451-458 8 p.

Research output: Contribution to journalArticle

Highly accurate treatment of electron correlation in polymers: Coupled-cluster and many-body perturbation theories

Hirata, S., Grabowski, I., Tobita, M. & Bartlett, R. J., Sep 21 2001, In : Chemical Physics Letters. 345, 5-6, p. 475-480 6 p.

Research output: Contribution to journalArticle

Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis

Hirata, S., Nooijen, M., Grabowski, I. & Bartlett, R. J., Mar 1 2001, In : Journal of Chemical Physics. 114, 9, p. 3919-3928 10 p.

Research output: Contribution to journalArticle

2000

High-order coupled-cluster calculations through connected octuple excitations

Hirata, S. & Bartlett, R. J., Apr 28 2000, In : Chemical Physics Letters. 321, 3-4, p. 216-224 9 p.

Research output: Contribution to journalArticle

High-order determinantal equation-of-motion coupled-cluster calculations for electronic excited states

Hirata, S., Nooijen, M. & Bartlett, R. J., Aug 18 2000, In : Chemical Physics Letters. 326, 3-4, p. 255-262 8 p.

Research output: Contribution to journalArticle

High-order determinantal equation-of-motion coupled-cluster calculations for ionized and electron-attached states

Hirata, S., Nooijen, M. & Bartlett, R. J., Oct 6 2000, In : Chemical Physics Letters. 328, 4-6, p. 459-468 10 p.

Research output: Contribution to journalArticle

Many-body Green's-function calculations on the electronic excited states of extended systems

Hirata, S. & Bartlett, R. J., May 1 2000, In : Journal of Chemical Physics. 112, 17, p. 7339-7344 6 p.

Research output: Contribution to journalArticle

Q-Chem 2.0: A High-Performance Ab Initio Electronic Structure Program Package

Kong, J., White, C. A., Krylov, A. I., Sherrill, D., Adamson, R. D., Furlani, T. R., Lee, M. S., Lee, A. M., Gwaltney, S. R., Adams, T. R., Ochsenfeld, C., Gilbert, A. T. B., Kedziora, G. S., Rassolov, V. A., Maurice, D. R., Nair, N., Shao, Y., Besley, N. A., Maslen, P. E., Dombroski, J. P. & 16 others, Daschel, H., Zhang, W., Korambath, P. P., Baker, J., Byrd, E. F. C., Van Voorhis, T., Oumi, M., Hirata, S. O., Hsu, C. P., Ishikawa, N., Florian, J., Warshel, A., Johnson, B. G., Gill, P. M. W., Head-Gordon, M. & Pople, J. A., Dec 2000, In : Journal of Computational Chemistry. 21, 16, p. 1532-1548 17 p.

Research output: Contribution to journalArticle

1999

Configuration interaction singles, time-dependent Hartree-Fock, and time-dependent density functional theory for the electronic excited states of extended systems

Hirata, S., Head-Gordon, M. & Bartlett, R. J., Dec 22 1999, In : Journal of Chemical Physics. 111, 24, p. 10774-10786 13 p.

Research output: Contribution to journalArticle

Exact exchange treatment for molecules in finite-basis-set kohn-sham theory

Ivanov, S., Hirata, S. & Bartlett, R. J., Jan 1 1999, In : Physical review letters. 83, 26, p. 5455-5458 4 p.

Research output: Contribution to journalArticle