19952020

Research output per year

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Research Output

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

Ab initio DFT - The seamless connection between WFT and DFT

Grabowski, I., Lotrich, V. & Hirata, S., Nov 10 2010, In : Molecular Physics. 108, 21-23, p. 3313-3322 10 p.

Research output: Contribution to journalArticle

Ab Initio Ice, Dry Ice, and Liquid Water

Hirata, S., Gilliard, K., He, X., Keçeli, M., Li, J., Salim, M. A., Sode, O. & Yagi, K., Jun 21 2017, Fragmentation: Toward Accurate Calculations on Complex Molecular Systems. Wiley, p. 245-296 52 p.

Research output: Chapter in Book/Report/Conference proceedingChapter

Ab initio molecular crystal structures, spectra, and phase diagrams

Hirata, S., Gilliard, K., He, X., Li, J. & Sode, O., Sep 16 2014, In : Accounts of chemical research. 47, 9, p. 2721-2730 10 p.

Research output: Contribution to journalArticle

Ab initio molecular dynamics of liquid water using embedded-fragment second-order many-body perturbation theory towards its accurate property prediction

Willow, S. Y., Salim, M. A., Kim, K. S. & Hirata, S., Sep 24 2015, In : Scientific reports. 5, 14358.

Research output: Contribution to journalArticle

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

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

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

Active-space equation-of-motion coupled-cluster methods through quadruples for excited, ionized, and electron-attached states

Fan, P. D., Kamiya, M. & Hirata, S., May 1 2007, In : Journal of Chemical Theory and Computation. 3, 3, p. 1036-1046 11 p.

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

Analytical energy gradients in second-order Møller-Plesset perturbation theory for extended systems

Hirata, S. & Iwata, S., Dec 1 1998, In : Journal of Chemical Physics. 109, 11, p. 4147-4155 9 p.

Research output: Contribution to journalArticle

Analytical second derivatives in ab initio Hartree-Fock crystal orbital theory of polymers

Hirata, S. & Iwata, S., Sep 28 1998, In : Journal of Molecular Structure: THEOCHEM. 451, 1-2, p. 121-134 14 p.

Research output: Contribution to journalArticle

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

Anharmonic vibrational frequencies and vibrationally averaged structures and nuclear magnetic resonance parameters of FH F1

Hirata, S., Yagi, K., Ajith Perera, S., Yamazaki, S. & Hirao, K., Jun 13 2008, In : Journal of Chemical Physics. 128, 21, 214305.

Research output: Contribution to journalArticle

Anharmonic vibrational frequencies and vibrationally-averaged structures of key species in hydrocarbon combustion: HCO+, HCO, HNO, HOO, HOO-, CH3+, and CH3

Keceli, M., Shiozaki, T., Yagi, K. & Hirata, S., Jan 2009, In : Molecular Physics. 107, 8-12, p. 1283-1301 19 p.

Research output: Contribution to journalArticle

A solid-solid phase transition in carbon dioxide at high pressures and intermediate temperatures

Li, J., Sode, O., Voth, G. A. & Hirata, S., Jan 1 2013, In : Nature communications. 4, 2647.

Research output: Contribution to journalArticle

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 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

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

Bridging quantum chemistry and solid-state physics

Hirata, S., Nov 10 2010, In : Molecular Physics. 108, 21-23, p. 3113-3124 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

Chapter 6 Explicitly Correlated Coupled-Cluster Methods

Shiozaki, T., Valeev, E. F. & Hirata, S., Sep 7 2009, Annual Reports in Computational Chemistry. Wheeler, R. (ed.). p. 131-148 18 p. (Annual Reports in Computational Chemistry; vol. 5).

Research output: Chapter in Book/Report/Conference proceedingChapter

Charge-consistent redefinition of Fock integrals

Ohnishi, Y. Y. & Hirata, S., Jun 5 2012, In : Chemical Physics. 401, p. 152-156 5 p.

Research output: Contribution to journalArticle

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

Communication: Stochastic evaluation of explicitly correlated second-order many-body perturbation energy

Willow, S. Y., Zhang, J., Valeev, E. F. & Hirata, S., Feb 10 2014, In : Journal of Chemical Physics. 140, 3, 4862255.

Research output: Contribution to journalArticle

Communications: Explicitly correlated second-order Møller-Plesset perturbation method for extended systems

Shiozaki, T. & Hirata, S., Apr 21 2010, In : Journal of Chemical Physics. 132, 15, 151101.

Research output: Contribution to journalArticle

Computational interstellar chemistry

Hirata, S., Fan, P. D., Head-Gordon, M., Kamiya, M., Keçeli, M., Lee, T. J., Shiozaki, T., Szczepanski, J., Vala, M., Valeev, E. F. & Yagi, K., Jan 1 2010, In : Astrophysics and Space Science Proceedings. 202569, p. 21-30 10 p.

Research output: Contribution to journalConference article

Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions

Nakano, M., Yoshikawa, T., Hirata, S., Seino, J. & Nakai, H., Nov 5 2017, In : Journal of Computational Chemistry. 38, 29, p. 2520-2527 8 p.

Research output: Contribution to journalArticle

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

Conjugated polymers for pure UV light emission: Poly(meta-phenylenes)

Patel, D. G. Q., Ohnishi, Y. Y., Yang, Y., Eom, S. H., Farley, R. T., Graham, K. R., Xue, J., Hirata, S., Schanze, K. S. & Reynolds, J. R., Apr 15 2011, In : Journal of Polymer Science, Part B: Polymer Physics. 49, 8, p. 557-565 9 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

Convergence acceleration of parallel monte carlo second-order many-body perturbation calculations using redundant walkers

Willow, S. Y., Hermes, M. R., Kim, K. S. & Hirata, S., Oct 8 2013, In : Journal of Chemical Theory and Computation. 9, 10, p. 4396-4402 7 p.

Research output: Contribution to journalArticle

Converging finite-temperature many-body perturbation theory in the grand canonical ensemble that conserves the average number of electrons

Hirata, S. & Jha, P. K., 2019, Annual Reports in Computational Chemistry. Dixon, D. A. (ed.). Elsevier Ltd, p. 17-37 21 p. (Annual Reports in Computational Chemistry; vol. 15).

Research output: Chapter in Book/Report/Conference proceedingChapter

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

Density functional crystal orbital study on the normal vibrations and phonon dispersion curves of all-trans polyethylene

Hirata, S. & Iwata, S., May 8 1998, In : Journal of Chemical Physics. 108, 18, p. 7901-7908 8 p.

Research output: Contribution to journalArticle

Density functional crystal orbital study on the normal vibrations of polyacetylene and polymethineimine

Hirata, S. & Iwata, S., Dec 15 1997, In : Journal of Chemical Physics. 107, 23, p. 10075-10084 10 p.

Research output: Contribution to journalArticle

Diagrammatic theories of anharmonic molecular vibrations

Hermes, M. A. R. & Hirata, S., Jan 1 2015, In : International Reviews in Physical Chemistry. 34, 1, p. 71-97 27 p.

Research output: Contribution to journalArticle

Dissociative recombination of vibrationally cold CH+3 and interstellar implications

Thomas, R. D., Kashperka, I., Vigren, E., Geppert, W. D., Hamberg, M., Larsson, M., Af Ugglas, M., Zhaunerchyk, V., Indriolo, N., Yagi, K., Hirata, S. & McCall, B. J., Oct 10 2012, In : Astrophysical Journal. 758, 1, 55.

Research output: Contribution to journalArticle

Eclectic Electron-Correlation Methods

Hirata, S., Shiozaki, T., Valeev, E. F. & Nooijen, M., Jan 1 2010, Challenges and Advances in Computational Chemistry and Physics. Springer, p. 191-217 27 p. (Challenges and Advances in Computational Chemistry and Physics; vol. 11).

Research output: Chapter in Book/Report/Conference proceedingChapter

Efficient configuration selection scheme for vibrational second-order perturbation theory

Yagi, K., Hirata, S. & Hirao, K., Aug 1 2007, In : Journal of Chemical Physics. 127, 3, 034111.

Research output: Contribution to journalArticle

Electronic structure theory: Present and future challenges

Hirata, S., Jan 1 2012, In : Theoretical Chemistry Accounts. 131, 1, 1071.

Research output: Contribution to journalArticle

Embedded fragmentation of vibrational energies

Sode, O. & Hirata, S., Nov 7 2012, In : Journal of Chemical Physics. 137, 17, 174104.

Research output: Contribution to journalArticle

Equations of explicitly-correlated coupled-cluster methods

Shiozaki, T., Kamiya, M., Hirata, S. & Valeev, E. F., Jun 17 2008, In : Physical Chemistry Chemical Physics. 10, 23, p. 3358-3370 13 p.

Research output: Contribution to journalArticle

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

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

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