Hirata Group (University of Florida)



About the PI Current group members Former members & visitors Publication Job openings Computer cluster Electron correlation database Polymer QC software CHM 4412 (Fall 2009) CHM 6490 (Spring 2008) CHM 6471 (Spring 2009) QTP seminar Pictures Home Internal So Hirata Associate 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	List of Publication (September 25, 2009) Book Chapters 7. S. Hirata, O. Sode, M. Keçeli, and T. Shimazaki, “Electron correlation in solids: delocalized and localized orbital approaches,” a chapter in Accurate Condensed-Phase Quantum Chemistry edited by F. Manby (in press, Taylor & Francis, 2009). 6. S. Hirata, T. Shiozaki, E. F. Valeev, and M. Nooijen, “Eclectic electron-correlation methods,” a chapter in Recent Progress in Coupled-Cluster Methods: Theory and Application edited by J. Pittner, P. Carsky, and J. Paldus (in press, Springer, 2009). 5. S. Hirata, P.-D. Fan, M. Head-Gordon, M. Kamiya, M. Keçeli, T. J. Lee, T. Shiozaki, J. Szczepanski, K. Yagi, M. Vala, and E. F. Valeev, “Computational interstellar chemistry,” a chapter in Recent Advances in Spectroscopy: Astrophysical, Theoretical and Experimental Perspective (in press, Springer, 2009). 4. S. Hirata, “Coupled-cluster and many-body perturbation theories (結合クラスター理論および多体摂動論),” a chapter (in Japanese) in Computational Chemistry written and edited by S. Ten-no, T. Yanai, S. Hirata, H. Nakano, and K. Yasuda (Kyoritsu, Tokyo, 2009). 3. T. Shiozaki, E. F. Valeev, and S. Hirata, “Explicitly correlated coupled-cluster methods,” a chapter in Annual Reports of Computational Chemistry, Vol. 5 edited by G. Tschumper, p. 131–148 (Elsevier, 2009). 2. S. Hirata, P.-D. Fan, T. Shiozaki, and Y. Shigeta, “Single-reference methods for excited states in molecules and polymers,” a chapter in Radiation Induced Molecular Phenomena in Nucleic Acid: A Comprehensive Theoretical and Experimental Analysis, in the book series Challenges and Advances in Computational Chemistry and Physics, Vol. 5 edited by Jerzy Leszczynski and Manoj Shukla (Springer, 2008). 1. S. Hirata, “Density functional theory (密度汎関数法)”, a chapter (in Japanese) in Computational Chemistry in the book series Encyclopedia for Experimental Chemistry, 5^th Edition, (The Chemical Society of Japan, 2003). Journals Edited 1. International Journal of Quantum Chemistry 109 (9), 1767–2045 (2009); 109 (10), 2047–2327 (2009). Special Issues in Honor of Professor Kimihiko Hirao, Part I and II. Edited by S. Hirata, Y. Ishikawa, and T. Nakajima. Refereed articles University of Florida 84. S. Hirata, E. B. Miller, Y.-Y. Ohnishi, and K. Yagi, The Journal of Physical Chemistry A [Russell M. Pitzer Special Issue] 113, 12461–12469 (2009), “On the validity of the Born–Oppenheimer separation and the accuracy of diagonal corrections in anharmonic molecular vibrations.” 83. S. Hirata, Physical Chemistry Chemical Physics [an invited Perspective article] 11, 8397–8412 (2009), “Quantum chemistry of macromolecules and solids.” *Cover article* 82. S. Hirata and T. Shimazaki, Physical Review B 80, 085118 (2009) [selected as an article in Virtual Journal of Biological Physics Research, September 1 (2009)], “Fast second-order many-body perturbation method for extended systems.” 81. T. Shiozaki, E. F. Valeev, and S. Hirata, The Journal of Chemical Physics 131, 044118 (2009) (12 pages), “Explicitly correlated combined coupled-cluster and perturbation methods.” 80. T. Shimazaki and S. Hirata, International Journal of Quantum Chemistry [Frank E. Harris Special Issue] 109, 2953–2959 (2009), “On the Brillouin-zone integrations in second-order many-body perturbation calculations for extended systems of one-dimensional periodicity” 79. K. Yagi, H. Karasawa, S. Hirata, and K. Hirao, ChemPhysChem (Communications) 10, 1442–1444 (2009), “First-principles quantum vibrational simulations of the guanine-cytosine base pair.” 78. M. Keçeli, T. Shiozaki, K. Yagi, and S. Hirata, Molecular Physics [Henry F. Schaefer III Special Issue] 107, 1283–1301 (2009), “Anharmonic vibrational frequencies and vibrationally-averaged structures of key species in hydrocarbon combustion: HCO⁺, HCO, HNO, HOO, HOO^–, CH₃⁺, and CH₃.” 77. O. Sode, M. Keçeli, S. Hirata, and K. Yagi, International Journal of Quantum Chemistry [Kimihiko Hirao Special Issue] 109, 1928–1938 (2009), “Coupled-cluster and many-body perturbation study of energies, structures, and phonon dispersions of solid hydrogen fluoride.” 76. T. Shiozaki, M. Kamiya, S. Hirata, and E. F. Valeev, *4^th most downloaded in Feb, 2009* The Journal of Chemical Physics 130, 054101 (2009) (10 pages), “Higher-order explicitly correlated coupled-cluster methods.” 75. S. Hirata, The Journal of Chemical Physics 129, 204104 (2008) (11 pages), “Fast electron-correlation methods for molecular crystals: An application to the α, β₁, and β₂ modifications of solid formic acid.” 74. S. Hirata and K. Yagi, Chemical Physics Letters 464, 123–134 (2008) [an invited Frontiers article], “Predictive electronic and vibrational many-body methods for molecules and macromolecules.” *Cover article* 73. T. Shiozaki, M. Kamiya, S. Hirata and E. F. Valeev, The Journal Chemical Physics (Communications) 129, 071101 (2008) (4 pages), “Explicitly correlated coupled-cluster singles and doubles method based on complete diagrammatic equations.” 72. S. Hirata, K. Yagi, S. A. Perera, S. Yamazaki, and K. Hirao, The Journal of Chemical Physics 128, 214305 (2008) (9 pages), “Anharmonic vibrational frequencies and vibrationally averaged structures and nuclear magnetic resonance parameters of FHF^–.” 71. T. Shiozaki, M. Kamiya, S. Hirata, and E. F. Valeev, Physical Chemistry Chemical Physics 10, 3358–3370 (2008) [an invited article in the themed issue on “Explicit-R12 correlation methods and local correlation methods”], “Equations of explicitly-correlated coupled-cluster methods.” 70. K. Yagi, S. Hirata, and K. Hirao, Physical Chemistry Chemical Physics 10, 1781–1788 (2008), “Vibrational quasi-degenerate perturbation theory: Application to Fermi resonances in CO₂, H₂CO, and C₆H₆.” 69. M. Kamiya, S. Hirata, and M. Valiev, The Journal of Chemical Physics 128, 074103 (2008) (11 pages), *8^th most downloaded in Feb, 2008* “Fast electron correlation methods for molecular clusters without basis set superposition errors.” 68. T. Shiozaki and S. Hirata, Physical Review A (Rapid Communications) 76, 040503(R) (2007) (4 pages), “Grid-based numerical Hartree–Fock solutions of polyatomic molecules.” 67. K. Yagi, S. Hirata, and K. Hirao, The Journal of Chemical Physics 127, 034111 (2007) (7 pages), “Efficient configuration selection scheme for vibrational second-order perturbation theory.” 66. T. Shiozaki, K. Hirao, and S. Hirata, The Journal of Chemical Physics 126, 244106 (2007) (11 pages), “Second- and third-order triples and quadruples corrections to coupled-cluster singles and doubles in the ground and excited states.” 65. M. Kamiya and S. Hirata, The Journal of Chemical Physics 126, 134112 (2007) (10 pages), “Higher-order equation-of-motion coupled-cluster methods for electron attachment.” 64. P.-D. Fan, M. Kamiya, and S. Hirata, The Journal of Chemical Theory and Computation 3, 1036–1046 (2007), “Active-space equation-of-motion coupled-cluster methods through quadruple excitations for excited, ionized, and electron-attached states.” 63. V. Rodriguez-Garcia, S. Hirata, K. Yagi, K. Hirao, T. Taketsugu, I. Schweigert, and M. Tasumi, The Journal of Chemical Physics 126, 124303 (2007) (6 pages), “Fermi resonance in CO₂: A combined electronic coupled-cluster and vibrational configuration-interaction prediction.” 62. K. Yagi, S. Hirata, and K. Hirao, Theoretical Chemistry Accounts 118, 681–691 (2007) [Serafin Fraga Special Issue], “Multiresolution potential energy surfaces for vibrational state calculations.” 61. S. Hirata, T. Yanai, R. J. Harrison, M. Kamiya, and P.-D. Fan, The Journal of Chemical Physics 126, 024104 (2007), *7^th most downloaded in Jan, 2007* “High-order electron-correlation methods with scalar relativistic and spin-orbit corrections.” 60. S. Hirata, Journal of Physics: Conference Series 46, 249-253 (2006), “Automated symbolic algebra for quantum chemistry.” 59. M. Kamiya and S. Hirata, The Journal of Chemical Physics 125, 074111 (2006), “Higher-order equation-of-motion coupled-cluster methods for ionization processes.” 58. S. Hirata, Theoretical Chemistry Accounts (an invited minireview) 116, 2–17 (2006) [a part of the special issue “New Perspective in Theoretical Chemistry”], “Symbolic algebra in quantum chemistry.” 57. V. Rodriguez-Garcia, K. Yagi, K. Hirao, S. Iwata, and S. Hirata, The Journal of Chemical Physics 125, 014109 (2006) [selected as an article in Virtual Journal of Biological Physics Research, July 15 (2006)], “Franck–Condon factors based on anharmonic vibrational wave functions of polyatomic molecules.” 56. Y. Shao, L. F. Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko, S. V. Levchenko, D. P. O’Neill, R. A. Distasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Daschel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khalliulin, P. Klunzinger, A. M. Lee, M. S. Lee, W.-Z. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M.W. Gill, and M. Head-Gordon, Physical Chemistry Chemical Physics 8, 3172–3191 (2006) (an invited article), *cited 258 times* “Advances in methods and algorithms in a modern quantum chemistry package.” 55. L. Meissner, S. Hirata, and R. J. Bartlett, Theoretical Chemistry Accounts 116, 440–449 (2006), “Making more extensive use of the coupled-cluster wave function: from the standard energy expression to energy expectation value.” 54. P.-D. Fan and S. Hirata, The Journal of Chemical Physics 124, 104108 (2006), “Active-space coupled-cluster methods through connected quadruple excitations.” 53. Y. Shigeta, K. Hirao, and S. Hirata, Physical Review A (Rapid Communications) 73, 010502(R) (2006), “Exact-exchange time-dependent density-functional theory with the frequency-dependent kernel.” 52. P. Piecuch, S. Hirata, K. Kowalski, P.-D. Fan, and T. L. Windus, International Journal of Quantum Chemistry 106, 79–97 (2006) (an invited article), “Automated derivation and parallel computer implementation of renormalized and active-space coupled-cluster methods.” 51. K. Kowalski, S. Hirata, M. Włoch, P. Piecuch, and T. L. Windus, The Journal of Chemical Physics 123, 074319 (2005), “Active-space coupled-cluster study of electronic states of Be₃ using computer generated programs.” 50. H. Wang, J. Szczepanski, S. Hirata, and M. Vala, The Journal of Physical Chemistry A 109, 9737–9746 (2005), “Vibrational and electronic absorption spectroscopy of dibenzo[b,def]chrysene and its ions.” 49. S. Hirata, The Journal of Chemical Physics (Note) 123, 026101 (2005), “Time-dependent density functional theory based on optimized effective potentials for van der Waals forces.” 48. S. A. Perera, P. B. Rozyczko, R. J. Bartlett, and S. Hirata, Molecular Physics 103, 2081 (2005) [Rodney J. Bartlett Special Issue], “Improving the performance of direct coupled cluster analytical gradients algorithms.” 47. S. Hirata, M. Valiev, M. Dupuis, S. S. Xantheas, S. Sugiki, and H. Sekino, Molecular Physics 103, 2255 (2005) [Rodney J. Bartlett Special Issue], “Fast electron correlation methods for molecular clusters in the ground and excited states.” 46. G. Baumgartner, A. Auer, D. E. Bernholdt, A. Bibireata, V. Choppella, D. Cociorva, X. Gao, R. Harrison, S. Hirata, S. Krishanmoorthy, S. Krishnan, C.-C. Lam, M. Nooijen, R. Pitzer, J. Ramanujam, P. Sadayappan, and A. Sibiryakov, Proceedings of the IEEE 93, 276–292 (2005) (an invited article), “Synthesis of high-performance parallel programs for a class of ab initio quantum chemistry models.” 45. S. Hirata, S. Ivanov, R. J. Bartlett, and I. Grabowski, Physical Review A 71, 032507 (2005), “Exact-exchange time-dependent density functional theory for static and dynamic polarizabilities.” 44. S. Hirata, The Journal of Chemical Physics 122, 094105 (2005), “Third- and fourth-order perturbation corrections to excitation energies from configuration interaction singles.” 43. R. J. Bartlett, I. Grabowski, S. Hirata, and S. Ivanov, The Journal of Chemical Physics 122, 034104 (2005), *cited 51 times* “The exchange-correlation potential in ab initio density functional theory.” 42. S. Hirata, P.-D. Fan, A. A. Auer, M. Nooijen, and P. Piecuch, *cited 64 times* The Journal of Chemical Physics 121, 12197–12207 (2004), “Combined coupled-cluster and many-body perturbation theories.” Pacific Northwest National Laboratory 41. S. Hirata, The Journal of Chemical Physics 121, 51–59 (2004), *cited 73 times* “Higher-order equation-of-motion coupled-cluster methods.” 40. J. Banisaukas, J. Szczepanski, J. Eyler, M. Vala, and S. Hirata, The Journal of Physical Chemistry A 108, 3713–3722 (2004), “Vibrational and electronic absorption spectroscopy of 2,3-benzofluorene and its cation. Photodissociation pathways of the cation.” 39. S. Hirata, T. Yanai, W. A. de Jong, T. Nakajima, and K. Hirao, The Journal of Chemical Physics 120, 3297–3310 (2004), “Third-order Douglas–Kroll relativistic coupled-cluster theory through connected single, double, triple, and quadruple substitutions: Applications to diatomic and triatomic hydrides.” 38. S. Hirata, R. Podeszwa, M. Tobita, and R. J. Bartlett, The Journal of Chemical Physics 120, 2581–2592 (2004), “Coupled-cluster singles and doubles for extended systems.” 37. Y. Asai, S. Hirata, and K. Yamashita, The Journal of the Physical Society of Japan, 72, 3286–3290 (2003), “Local electronic excitation mechanism for nanofabrication of polydiacetylene molecular wire.” 36. S. Hirata, C.-G. Zhan, E. Aprà, T. Windus, and D. A. Dixon, The Journal of Physical Chemistry A, 107, 10154–10158 (2003), *cited 40 times* “A new, self-contained asymptotic correction scheme to exchange-correlation potentials for time-dependent density functional theory.” 35. S. Hirata, The Journal of Physical Chemistry A, 107, 9887–9897 (2003), *cited 71 times* “Tensor contraction engine: abstraction and automated parallel implementation of configuration-interaction, coupled-cluster, and many-body perturbation theories.” 34. S. Hirata, M. Head-Gordon, J. Szczepanski, and M. Vala, The Journal of Physical Chemsitry A, 107, 4940–4951 (2003), *cited 52 times* “Time-dependent density functional study of the electronic excited states of polycyclic aromatic hydrocarbon radical cations.” 33. M. Tobita, S. Hirata, and R. J. Bartlett, The Journal of Chemical Physics, 118, 5776–5792 (2003), “The analytical energy gradient scheme in the Gaussian based Hartree–Fock and density functional theory for two-dimensional systems using fast multipole method.” Postdoctoral (University of Florida) 32. J. Banisaukas, J. Szczepanski, J. Eyler, M. Vala, S. Hirata, M. Head-Gordon, J. Oomens, G. Meijer, and G. von Helden, The Journal of Physical Chemistry A, 107, 782–793 (2003), “Vibrational and electronic spectroscopy of acenaphthylene and its cation.” 31. S. Ivanov, S. Hirata, I. Grabowski, and R. J. Bartlett, The Journal of Chemical Physics, 118, 461–470 (2003). “Connection between Görling–Levy and many-body perturbation approaches in density functional theory.” 30. J. Szczepanski, J. Banisaukas, M. Vala, and S. Hirata, The Journal of Physical Chemistry A, 106, 6935–6940 (2002), “Preresonance Raman spectrum of the C₁₃H₉ fluorene-like radical.” 29. S. Hirata, S. Ivanov, I. Grabowski, and R. J. Bartlett, The Journal of Chemical Physics, 116, 6468–6481 (2002) [selected as an article in Virtual Journal of Biological Physics Research, 3 (2002)], *cited 40 times* “Time-dependent density functional theory employing optimized effective potentials.” 28. J. Szczepanski, J. Banisaukas, M. Vala, S. Hirata, R. J. Bartlett, and M. Head-Gordon, The Journal of Physical Chemistry A, 106, 63–73 (2002), “Vibrational and electronic spectroscopy of the fluorene cation.” 27. I. Grabowski, S. Hirata, S. Ivanov, and R. J. Bartlett, The Journal of Chemical Physics, 116, 4415–4425 (2002), *cited 74 times* “Ab initio density functional theory: OEP-MBPT(2)–––a new orbital-dependent correlation functional.” 26. S. Ivanov, S. Hirata, and R. J. Bartlett, The Journal of Chemical Physics, 116, 1269–1276 (2002), “Finite-basis-set optimized effective potential exchange-only method.” 25. S. Hirata, I. Grabowski, M. Tobita, and R. J. Bartlett, Chemical Physics Letters, 345, 475–480 (2001), “Highly accurate treatment of electron correlation in polymers: Coupled-cluster and many-body perturbation theories.” 24. S. Hirata, S. Ivanov, I. Grabowski, R. J. Bartlett, K. Burke, and J. D. Talman, The Journal of Chemical Physics, 115, 1635–1649 (2001), *cited 77 times* “Can optimized effective potentials be determined uniquely?” 23. M. Tobita, S. Hirata, and R. J. Bartlett, The Journal of Chemical Physics, 114, 9130–9141 (2001), “A crystalline orbital study of polydiacetylenes.” 22. S. Hirata, M. Nooijen, I. Grabowski, and R. J. Bartlett, The Journal of Chemical Physics, 114, 3919–3928 (2001); Erratum 115, 3967–3968 (2001), *cited 60 times* “Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis.” 21. C.-P. Hsu, S. Hirata, and M. Head-Gordon, The Journal of Physical Chemistry A, 105, 451–458 (2001), *cited 137 times* “Excitation energies from time-dependent density functional theory for linear polyene oligomers: Butadiene to decapentaene.” 20. S. Hirata, M. Nooijen, and R. J. Bartlett, Chemical Physics Letters, 328, 459–468 (2000), “High-order determinantal equation-of-motion coupled-cluster calculations for ionized and electron-attached states.” 19. J. Kong, C. A. White, A. I. Krylov, D. Sherrill, R. D. Adamson, T. R. Furlani, M. S. Lee, A. M. Lee, S. R. Gwaltney, T. R. Adams, C. Ochsenfeld, A. T. B. Gilbert, G. S. Kedziora, V. A. Rassolov, D. R. Maurice, N. Nair, Y. Shao, N. A. Besley, P. E. Maslen, J. P. Dombroski, H. Daschel, W. Zhang, P. P. Korambath, J. Baker, E. F. C. Byrd, T. Van Voorhis, M. Oumi, S. Hirata, C.-P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B. G. Johnson, P. M. W. Gill, M. Head-Gordon, and J. A. Pople, The Journal of Computational Chemistry, 21, 1532–1548 (2000), *cited 434 times* “Q-Chem 2.0: A high performance ab initio electronic structure program package.” 18. S. Hirata, M. Nooijen, and R. J. Bartlett, Chemical Physics Letters, 326, 255–262 (2000), “High-order determinantal equation-of-motion coupled-cluster calculations for electronic excited states.” 17. S. Hirata and R. J. Bartlett, Chemical Physics Letters, 321, 216–224 (2000), *cited 59 times* “High-order coupled-cluster calculations through connected octuple excitations.” 16. S. Hirata and R. J. Bartlett, The Journal of Chemical Physics, 112, 7339–7344 (2000), “Many-body Green’s-function calculations on the electronic excited states of extended systems.” 15. S. Ivanov, S. Hirata, and R. J. Bartlett, Physical Review Letters, 83, 5455–5458 (1999), *cited 153 times* “Exact exchange treatment for molecules in finite-basis-set Kohn–Sham theory.” JSPS Fellow (University of Tokyo, Institute for Molecular Science, and University of California, Berkeley) 14. S. Hirata, M. Head-Gordon, and R. J. Bartlett, The Journal of Chemical Physics, 111, 10774–10786 (1999), *cited 75 times* “Configuration interaction singles, time-dependent Hartree–Fock, and time-dependent density functional theory for the electronic excited states of extended systems.” 13. S. Hirata, T. J. Lee, and M. Head-Gordon, The Journal of Chemical Physics, 111, 8904–8912 (1999), *cited 130 times* “Time-dependent density functional study on the electronic excitation energies of polycyclic aromatic hydrocarbon radical cations of naphthalene, anthracene, pyrene, and perylene.” 12. S. Hirata and M. Head-Gordon, Chemical Physics Letters, 314, 291–299 (1999), *cited 182 times* “Time-dependent density functional theory within the Tamm–Dancoff approximation.” 11. S. Hirata and M. Head-Gordon, Chemical Physics Letters, 302, 375–382 (1999), *cited 199 times* “Time-dependent density functional theory for radicals: An improved description of excited states with substantial double excitation character.” 10. S. Hirata and S. Iwata, The Journal of Physical Chemistry A, 102, 8426–8436 (1998), “Ab initio Hartree–Fock and density functional studies on the structures and vibrations of an infinite hydrogen fluoride polymer.” 9. S. Hirata and S. Iwata, The Journal of Chemical Physics, 109, 4147–4155 (1998), “Analytical energy gradients in second-order Møller–Plesset perturbation theory for extended systems.” 8. S. Hirata, H. Torii, and M. Tasumi, Physical Review B, 57, 11994–12001 (1998), “Density-functional crystal orbital study on the structures and energetics of polyacetylene isomers.” 7. S. Hirata and S. Iwata, The Journal of Molecular Structure (Theochem) [Shigeru Huzinaga Special Issue], 451, 121–134 (1998), “Analytical second derivatives in ab initio Hartree–Fock crystal orbital theory of polymers.” 6. S. Hirata and S. Iwata, The Journal of Chemical Physics, 108, 7901–7908 (1998), “Density functional crystal orbital study on the normal vibrations and phonon dispersion curves of all-trans polyethylene.” 5. S. Hirata and S. Iwata, The Journal of Chemical Physics, 107, 10075–10084 (1997), *cited 48 times* “Density functional crystal orbital study on the normal vibrations of polyacetylene and polymethineimine.” 4. S. Hirata, H. Torii, and M. Tasumi, The Bulletin of the Chemical Society of Japan, 69, 3089–3106 (1996), “Stereostructural and vibrational analyses of cis-polyacetylene based on density functional calculations of oligoenes.” 3. S. Hirata, H. Torii, Y. Furukawa, M. Tasumi, and J. Tomkinson, Chemical Physics Letters, 261, 241–245 (1996), “Inelastic neutron scattering from trans-polyacetylene.” 2. S. Hirata, H. Torii, and M. Tasumi, The Journal of Chemical Physics, 103, 8964–8979 (1995), “Vibrational analyses of trans-polyacetylene based on ab initio second-order Møller–Plesset perturbation calculations of trans-oligoenes.” *used in the cover of J. Phys. Chem. A Mitsuo Tasumi Festschrift* 1. S. Hirata, H. Yoshida, H. Torii, and M. Tasumi, The Journal of Chemical Physics, 103, 8955–8963 (1995), “Vibrational analyses of trans,trans-1,3,5,7-octatetraene and all-trans-1,3,5,7,9-decapentaene based on ab initio molecular orbital calculations and observed infrared and Raman spectra.” Conference Proceedings 9. S. Hirata, 2009 Condensed Phase and Interfacial Molecular Science Meeting (2009), “Breakthrough design and implementation of electronic and vibrational many-body theories.” 8. S. Hirata, 30^th Annual Combustion Research Meeting (2009), “Breakthrough design and implementation of electronic and vibrational many-body theories.” 7. S. Hirata, 2008 Condensed Phase and Interfacial Molecular Science Meeting (2008), “Breakthrough design and implementation of electronic and vibrational many-body theories.” 6. S. Hirata, 2007 Condensed Phase and Interfacial Molecular Science Meeting (2007), “Breakthrough design and implementation of electronic and vibrational many-body theories.” 5. A. Hartono, A. Sibiryakov, M. Nooijen, G. Baumgartner, D. E. Bernholdt, S. Hirata, C. Lam, R. Pitzer, J. Ramanujam, and P. Sadayappan, Proceedings of Computational Science – ICCS 2005, “Automated operation minimization of tensor contraction expressions in electronic structure calculations.” 4. T. Yanai, H. Nakano, T. Nakajima, T. Tsuneda, S. Hirata, Y. Kawashima, Y. Nakao, M. Kamiya, H. Sekino, and K. Hirao, Proceedings of Computational Science - ICCS 2003, International Conference, Eds. P.M.A. Sloot, D. Abramson, A. Bogdanov, J.J Dongarra, A. Zomaya, and Y. Gorbachev, vol. 2660 Lecture Notes in Computer Science (Springer-Verlag, Berlin, 2003), “UTChem –– A program for ab initio quantum chemistry.” 3. T. L. Windus, E. J. Bylaska, M. Dupuis, S. Hirata, L. Pollack, D. M. Smith, T.P. Straatsma, and E. Aprà, Proceedings of Computational Science - ICCS 2003, International Conference, Eds. P.M.A. Sloot, D. Abramson, A. Bogdanov, J.J Dongarra, A. Zomaya, and Y. Gorbachev, vol. 2660 Lecture Notes in Computer Science (Springer-Verlag, Berlin, 2003), “NWChem: New functionality.” 2. M. Vala, J. Szczepanski, J. Banisaukas, and S. Hirata, NASA Laboratory Astrophysics Workshop 2002 (2002), “Dehydrogenated neutral PAH radicals as carriers of the DIBs? Spectroscopy of the fluorene-like C₁₃H₉ radical.” 1. G. Baumgartner, D. E. Bernholdt, D. Cociorva, R. Harrison, S. Hirata, C.-C. Lam, M. Nooijen, R. Pitzer, J. Ramanujam, and P. Sadayappan, Proceedings of Supercomputing 2002 (2002), “A high-level approach to synthesis of high-performance codes for quantum chemistry.” Miscellaneous 1. S. Hirata, IMS (Institute for Molecular Science) Letters, (July, 2007) “Postdoctoral Stint in the United States (アメリカでのポスドク修行)”, an invited column in a news letter (in Japanese). Poster Presentation in International Conferences 12. S. Hirata, 235^th National American Chemical Society Meeting (New Orleans, LA, 2008), “Predictive electronic and vibrational many-body methods,” (an invited poster in a HP Outstanding Junior Faculty Awardees session). 11. S. Hirata, SciDAC 2006 (Denver, CO, 2006), “Automated symbolic algebra for quantum chemistry.” 10. S. Hirata, G. Baumgartner, D. E. Bernholdt, D. Corciorva, R. J. Harrison, M. Nooijen, R. Pitzer, J. Ramanujam, P. Sadayappan, and J. W. Wilkins, 2002 American Conference on Theoretical Chemistry (2002), “Operator and tensor contraction engines ––– computer aided synthesis of coupled-cluster programs of any given excitation order.” 9. S. Hirata, S. Ivanov, I. Grabowski, and R. J. Bartlett, The 42^nd Sanibel Symposium (2002), “Ab initio DFT for excited states: time-dependent OEP.” 8. S. Hirata, M. Nooijen, I. Grabowski, and R. J. Bartlett, A Symposium on Frontiers of Theoretical Chemistry (2001), “Determinant-based coupled-cluster methods.” 7. S. Hirata, S. Ivanov, K. Burke, I. Grabowski, J. D. Talman, and R. J. Bartlett, The 41^st Sanibel Symposium (2001), “Can optimized effective potentials be determined uniquely?” 6. S. Hirata, M. Nooijen, and R. J. Bartlett, Symposium in Memory of Michael C. Zerner (2000), “A determinantal coupled-cluster method.” 5. S. Hirata and R. J. Bartlett, The 40^th Sanibel Symposium (2000), “High-order configuration interaction, many-body perturbation, and coupled cluster calculations.” 4. S. Hirata and M. Head-Gordon, The 39^th Sanibel Symposium (1999), “Time-dependent density functional theory for radicals: An improved description of excited states with substantial double excitation character.” 3. S. Hirata and S. Iwata, The 13^th Canadian Symposium on Theoretical Chemistry (1998), “Development and application of analytical energy gradient methods in correlated crystal orbital theories.” 2. S. Hirata and S. Iwata, The 38^th Sanibel Symposium (1998), “Analytical first and second derivatives in ab initio crystal orbital theory.” 1. S. Hirata and S. Iwata, Fukuoka Conference on Theoretical Chemistry: From Atoms to Clusters (1997), “Density functional crystal orbital study on the normal vibrations of polyacetylene and polymethineimine.” Invited Talks in Conferences 44. S. Hirata, SERMACS (ACS Southeastern Regional Meeting) 2009 (San Juan, PR, 2009), “Quantum chemistry and computing: Two extremes.” *Plenary talk* 43. T. Shiozaki, E. F. Valeev, and S. Hirata, 238^th National American Chemical Society Meeting (Washington, DC, 2009), “Explicitly correlated combined coupled-cluster and perturbation theories.” 42. S. Hirata, 13^th International Congress of Quantum Chemistry (Helsinki, Finland, 2009), “Quantum chemistry of macromolecules.” 41. S. Hirata, M. Keçeli, T. Shiozaki, O. Sode, E. F. Valeev, and K. Yagi, 92^nd Canadian Chemistry Conference and Exhibition (Hamilton, ON, 2009), “Electron-correlation methods for molecules and crystalline solids.” 40. S. Hirata, 30^th Annual Combustion Research Meeting (US DOE contractors’ meeting) (Warrenton, VA, 2009), “Toward the exact solutions of the Schrödinger equation for polyatomic molecules.” 39. S. Hirata, FAME (Florida Annual Meeting and Exhibition) 2009 (Orlando, FL, 2009), “Quantum chemistry and computing: Two extremes.” 38. T. Shiozaki, E. F. Valeev, S. Hirata, and M. Kamiya, 237^th National American Chemical Society Meeting (Salt Lake City, UT, 2009), “Toward exact numerical solutions of polyatomic Schrödinger equations.” 37. S. Hirata, O. Sode, M. Keçeli, and K. Yagi, 237^th National American Chemical Society Meeting (Salt Lake City, UT, 2009), “Predictive chemical computing in condensed phases.” 36. S. Hirata, Recent Advances in Spectroscopy: Theoretical, Astrophysical, and Experimental Perspectives (Kodaikanal, India, 2009), “Predictive computing for interstellar chemistry.” 35. S. Hirata, 17^th Conference on Current Trends in Computational Chemistry (CCTCC 2008) (Jackson, MS, 2008), “Exact solutions of polyatomic Schrödinger equations.” 34. S. Hirata, Theory and Applications of Computational Chemistry (TACC) (Shanghai, China, 2008), “Toward the exact numerical solutions of nonrelativistic Schrödinger equation of polyatomic molecules.” 33. S. Hirata, Eighth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC) (Sydney, Australia, 2008), “Electronic and vibrational many-body methods for molecules and macromolecules.” 32. S. Hirata, Sixth Congress of the International Society for Theoretical Chemical Physics (ISTCP-VI) (Vancouver, Canada, 2008), “Future of coupled-cluster theory: automated development, explicit R12 correlation, linear scaling algorithms, and periodic extended systems.” 31. S. Hirata, Thirteenth International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XIII) (East Lansing, MI, 2008), “Predictive electronic and vibrational many-body methods for molecules and macromolecules.” 30. S. Hirata, INT Symposium on 50 Years of Coupled Cluster Theory (Seattle, WA, 2008), “Coupled-cluster and perturbation methods for macromolecules.” 29. S. Hirata, Odyssey 2008: Mathematical and Computational Aspects of Molecular Electronic Structure Calculation (Edmonton, Canada, 2008), “Electronic and vibrational many-body methods for macromolecules.” 28. S. Hirata, FAME (Florida Annual Meeting and Exhibition) 2008 (Orlando, FL, 2008), “Predictive electronic and vibrational many-body methods for macromolecules.” 27. S. Hirata, 48^th Sanibel Symposium (St Simon’s Island, GA, 2008), “Towards PPCC,” (an invited panel member in a parallel coupled-cluster workshop). 26. S. Hirata, 2007 Meeting on Condensed Phase and Interfacial Molecular Science (US DOE contractors’ meeting) (Warrenton, VA, 2007), “Breakthrough design and implementation of electronic and vibrational many-body theories.” 25. S. Hirata, The 3^rd Asian Pacific Conference on Theoretical and Computational Chemistry (Beijing, China, 2007), “Electronic and vibrational many-body methods.” 24. S. Hirata, Symposium on Advanced Methods of Quantum Chemistry and Physics (Toruń, Poland, 2007), “Electronic and vibrational many-body methods.” 23. S. Hirata, T. Yanai, R. J. Harrison, P.-D. Fan, and M. Kamiya, 234^th National American Chemical Society Meeting (Boston, MA, 2007), “High-order electron-correlation methods with scalar relativistic and spin-orbit corrections.” 22. S. Hirata, Canadian Chemical Society Conference – CSC 2007 (Winnipeg, Canada, 2007) “The best of three worlds: Combined linear, cluster, and perturbation expansions for electron correlation in accurate chemical simulations.” 21. S. Hirata, SETCA (Southeastern Theoretical Chemistry Association) Meeting (Blacksburg, VA, 2007) “Combined linear, cluster, and perturbation expansions for electron correlation in accurate chemical simulations.” 20. S. Hirata, 2^nd Public Symposium of JSPS Research Area “Molecular Theory for Real Systems” at the University of Tokyo (Tokyo, Japan, 2007) “Integrated electronic and vibrational many-body methods” (plenary talk). 19. S. Hirata, 1^st Annual Meeting of the JSPS Asian Core Program “Frontiers of material, photo-, and theoretical molecular sciences” at Okazaki Conference Center, Institute for Molecular Science (Okazaki, Japan, 2007) “Computerized symbolic algebra for high-fidelity chemical simulations” (plenary talk). 18. S. Hirata, International Conference on “Recent Trends in Many-Body Methods for Electronic Structure and Properties of Atoms and Molecules” at Toshali Sands Resort (Puri, India, 2007) “Computational spectroscopy.” 17. S. Hirata, ACS Southwest Regional Meeting (Houston, TX, 2006), “Exact-exchange TDDFT with optimized effective potentials.” 16. S. Hirata, XV International Materials Research Congress (Cancun, Mexico, 2006), “Quantum chemistry of polymers.” 15. S. Hirata, ICQC Satellite: Chemical Accuracy and Beyond – Electron Correlation, DFT, and Breakdown of Born–Oppenheimer Scheme (Tokyo, Japan, 2006), “Contemporary computational spectroscopy.” 14. S. Hirata, FAME (Florida Annual Meeting and Exhibition) 2006 (Orlando, FL, 2006), “Contemporary computational spectroscopy.” 13. S. Hirata, 232^nd National American Chemical Society Meeting (Atlanta, GA, 2006), “Advances in practical and formal TDDFT.” 12. S. Hirata, Pacifichem 2005 (Honolulu, HI, 2005), “The best of three worlds: combined linear, cluster, and perturbation expansions for electron correlation.” 11. S. Hirata, Fifth Congress of the International Society for Theoretical Chemical Physics (New Orleans, LA, 2005), “The best of three worlds: combined linear, cluster, and perturbation expansions for electron correlation.” 10. S. Hirata, A CECAM Workshop: van der Waals forces and density functional theory (Lyon, France, 2005), “Exact-exchange time-dependent density functional theory and van der Waals forces.” 9. S. Hirata, FAME (Florida Annual Meeting and Exhibition) 2005 (Orlando, FL, 2005), “Advances in time-dependent density functional theory.” 8. S. Hirata, 228^th National American Chemical Society Meeting (Philadelphia, PA, 2004), “New paradigms of many-electron theory development.” 7. S. Hirata, Asian Pacific Conference on Theoretical & Computational Chemistry (Tokyo, Japan, 2004), “Artificial intelligence for electronic structure: automated derivation and parallel implementation of CI, CC, and MBPT,” (Plenary lecture). 6. S. Hirata, The Systematic Treatment of Electron Correlation: A Celebration of the Science of Rodney J. Bartlett (St Simons Island, GA, 2004), “Science with R. J. Bartlett––extended systems, ab initio DFT, coupled-cluster theory.” 5. S. Hirata, 44^th Sanibel Symposium (St Augustine, FL, 2004), “First-principle quantum chemical calculations of polymers.” 4. S. Hirata, 226^th National American Chemical Society Meeting (New York, NY, 2003), “Artificial intelligence for electronic structures: automated parallel implementations of configuration-interaction, coupled-cluster, and many-body perturbation theories.” 3. S. Hirata, A CECAM Workshop: Rigorous ab-initio studies of periodic systems: approaches to electron correlation (Lyon, France, 2003), “POLYMER: a crystalline orbital program.” 2. S. Hirata, A Symposium on Frontiers of Theoretical Chemistry (Tokyo, Japan, 2001), “Toward ab initio density functional theory.” 1. S. Hirata, The 65^th Okazaki Conference (Okazaki, Japan, 2000), “The CIS, TDHF, TDDFT, and MBGF approaches to the electronic excited states of extended systems.” University Seminars 23. S. Hirata, Seminar, Department of Chemistry, Emory University (Atlanta, GA, 2009) “Computational quantum chemistry: Two extremes.” 22. S. Hirata, Seminar, Department of Chemistry, University of Illinois at Urbana–Champaign (Urbana, IL, 2009) “Computational quantum chemistry: Two extremes.” 21. S. Hirata, Seminar, Department of Chemistry, University of Southern California (Los Angeles, CA, 2009) “Predictive chemical computing for molecules and macromolecules.” 20. S. Hirata, Seminar, Department of Chemistry, The University of Mississippi (Oxford, MS, 2008) “Predictive chemical computing for molecules and macromolecules.” 19. S. Hirata, Seminar, Department of Chemistry, Nanjing University (Nanjing, China, 2008) “Predictive chemical computing for molecules and macromolecules.” 18. S. Hirata, Seminar, Department of Chemistry, Georgia Southwestern State University (Americus, GA, 2007) “Quantum chemistry and chemical computing.” 17. S. Hirata, Seminar, Department of Chemistry and Chemical Biology, Cornell University (Ithaca, NY, 2007) “Electronic and vibrational many-body methods for small and large systems.” 16. S. Hirata, Seminar, Department of Physics, Central Michigan University (Mt. Pleasant, MI, 2007) “Predictive electronic and vibrational many-body methods for small and large systems.” 15. S. Hirata, Seminar, Department of Chemistry, University of Western Ontario (London, Ontario, Canada, 2007) “Integrated electronic and vibrational many-body methods.” 14. S. Hirata, Seminar, Department of Molecular Engineering, Kyoto University (Kyoto, Japan, 2007) “Integrated electronic and vibrational many-body methods.” 13. S. Hirata, Seminar, Department of Chemistry, Rice University (Houston, TX, 2006), “Computational spectroscopy.” 12. S. Hirata, Seminar, Department of Chemistry, Hiroshima University (Higashi-Hiroshima, Japan, 2005), “Computational spectroscopy for molecules and polymers.” 11. S. Hirata, Seminar, Department of Chemistry, School of Science, University of Tokyo (Tokyo, 2005), “Computational spectroscopy for molecules and polymers.” 10. S. Hirata, Seminar, Department of Applied Chemistry, School of Engineering, University of Tokyo (Tokyo, Japan, 2005), “Computational spectroscopy for molecules and polymers.” 9. S. Hirata, Physical Chemistry Seminar, Department of Chemistry, University of Georgia (Athens, GA, 2004), “Computational spectroscopy for molecules and polymers.” 8. S. Hirata, Seminar, Quantum Theory Project, University of Florida (Gainesville, FL, 2004), “New paradigms of many-electron theory development.” 7. S. Hirata, Society of Computer Chemistry (Tokyo, Japan, 2004), “Artificial intelligence for electronic structure: automated derivation and implementation of many-electron theories.” 6. S. Hirata, Kyoto University (Kyoto, Japan, 2004), “Artificial intelligence for electronic structure: automated derivation and implementation of many-electron theories.” 5. S. Hirata, Toyohashi University of Technology (Toyohashi, Japan, 2004), “Artificial intelligence for electronic structure: automated derivation and implementation of many-electron theories.” 4. S. Hirata, The National Institute for Advanced Industrial Science and Technology (Tsukuba, Japan, 2004), “Artificial intelligence for electronic structure: automated derivation and implementation of many-electron theories.” 3. S. Hirata, Science at the Edge, Michigan State University (East Lansing, MI, 2004), “‘Computational’ spectroscopy for molecules and polymers.” 2. S. Hirata, Seminar, Department of Chemistry, University of Florida (Gainesville, FL, 2003), “‘Computational’ spectroscopy for molecules and polymers.” 1. S. Hirata University of Tokyo (Tokyo, Japan, 2003), “Artificial intelligence for electronic structure.” Theses 1. A graduation thesis, “Vibrational analyses of linear polyenes based on ab initio molecular orbital theory,” The University of Tokyo (1994, in Japanese), Professor Mitsuo Tasumi (supervisor). 2. A master’s thesis, “Vibrational analyses of polyacetylene based on ab initio molecular orbital and density functional theory,” The University of Tokyo (1996, in Japanese), Professor Mitsuo Tasumi (supervisor). 3. A doctoral thesis, “Development and application of analytical derivative methods in ab initio crystal orbital theory,” The Graduate University for Advanced Studies (1998), Professor Suehiro Iwata (supervisor). Quantum Chemistry Computer Codes 1. “POLYMER 1.0,” S. Hirata, M. Tasumi, H. Torii, S. Iwata, M. Head-Gordon, and R. J. Bartlett, (1999). A first-principles quantum chemistry computer program for infinite one-dimensional lattices (polymers). The ground-state energies (Hartree–Fock theory, density functional theory, second- and third-order many-body perturbation theory, and coupled-cluster theory), optimized geometries (analytical gradient method), vibrational frequencies, quasi-particle energies (second-order many-body perturbation theory and Green’s function theory), excited-state energies (configuration interaction singles theory, time-dependent Hartree–Fock theory, and time-dependent density functional theory) can be calculated for polymers. For atoms and molecules, full configuration interaction calculations, high-order determinantal many-body perturbation calculations, high-order determinantal coupled-cluster calculations, high-order determinantal equation-of-motion coupled-cluster calculations, and optimized effective potential calculations can be performed. 2. “Q-CHEM 2.0,” J. Kong, C. A. White, A. I. Krylov, D. Sherrill, R. D. Adamson, T. R. Furlani, M. S. Lee, A. M. Lee, S. R. Gwaltney, T. R. Adams, C. Ochsenfeld, A. T. B. Gilbert, G. S. Kedziora, V. A. Rassolov, D. R. Maurice, N. Nair, Y. Shao, N. A. Besley, P. E. Maslen, J. P. Dombroski, H. Daschel, W. Zhang, P. P. Korambath, J. Baker, E. F. C. Byrd, T. Van Voorhis, M. Oumi, S. Hirata, C.-P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B. G. Johnson, P. M. W. Gill, M. Head-Gordon, and J. A. Pople (2000). A high-performance ab initio molecular orbital and density functional program package widely in use by academic and industrial research scientists throughout the world. 3. “NWCHEM 4.1,” R. J. Harrison, J. A. Nichols, T. P. Straatsma, M. Dupuis, E. J. Bylaska, G. I. Fann, T. L. Windus, E. Apra, W. de Jong, S. Hirata, M. T. Hackler, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, H. Fruchtl, E. Glendening, M. Gutowski, K. Hirao, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kendall, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, J. Nieplocha, S. Niu, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. van Lenthe, K. Wolinski, A. Wong, and Z. Zhang (2002). Pacific Northwest National Laboratory, Richland, Washington 99352-0999, USA. 4. “TENSOR CONTRACTION ENGINE 1.0,” S. Hirata (2003). Pacific Northwest National Laboratory, Richland, Washington 99352-0999, USA.