University of Florida

College of Liberal Arts and Sciences

 

 

List of Publication (August 25, 2008)

 

Refereed articles

 

University of Florida

 

74. S. Hirata,

(submitted, 2008),

“Fast electron-correlation methods for molecular crystals: An application to the α, β1, and β2 modifications of solid formic acid.”

 

73. S. Hirata and K. Yagi,

Chemical Physics Letters (in press, 2008) [an invitation-only Frontiers article],

“Predictive electronic and vibrational many-body methods for molecules and macromolecules.”

 

72. 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.”

 

71. 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–.”

 

70. 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.”

 

69. 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.”

 

68. M. Kamiya, S. Hirata, and M. Valiev,

The Journal of Chemical Physics 128, 074103 (2008) (11 pages), 8th most downloaded in Feb, 2008

“Fast electron correlation methods for molecular clusters without basis set superposition errors.”

 

67. 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.”

 

66. 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.”

 

65. 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.”

 

64. 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.”

 

63. 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.”

 

62. 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.”

61. K. Yagi, S. Hirata, and K. Hirao,

Theoretical Chemistry Accounts 118, 681–691 (2007) [Fraga special issue],

“Multiresolution potential energy surfaces for vibrational state calculations.”

 

60. S. Hirata, T. Yanai, R. J. Harrison, M. Kamiya, and P.-D. Fan,

The Journal of Chemical Physics 126, 024104 (2007), 7th most downloaded in Jan, 2007

“High-order electron-correlation methods with scalar relativistic and spin-orbit corrections.”

 

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),

“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 (Special Issue for Professor Rodney J. Bartlett) 103, 2081 (2005),

“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 (Special Issue for Professor Rodney J. Bartlett) 103, 2255 (2005),

“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),

“The exchange-correlation potential in ab initio density functional theory.”

 

42. S. Hirata, P.-D. Fan, A. A. Auer, M. Nooijen, and P. Piecuch,

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),

“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. Aprŕ, T. Windus, and D. A. Dixon,

The Journal of Physical Chemistry A, 107, 10154–10158 (2003),

“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 41 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),

“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)],

“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 52 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 51 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),

“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 102 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,