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So Hirata |
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. T. Shiozaki,
E. F. Valeev, and S. Hirata, “Explicitly correlated
coupled-cluster methods,” a chapter in Annual Reports of Computational Chemistry edited by G. Tschumper (in press, Elsevier, 2009). 3. 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, 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, 5th 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 Refereed articles 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), 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), 79. K. Yagi,
H. Karasawa, 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), 77. O. Sode,
M. Keçeli, International
Journal of Quantum Chemistry [Kimihiko
Hirao Special Issue] 109, 1928–1938 (2009), 76. T. Shiozaki,
M. Kamiya, 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), 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, The
Journal Chemical Physics (Communications) 129,
071101 (2008) (4 pages), 72. S. Hirata, K. Yagi, S. A. Perera, The
Journal of Chemical Physics 128,
214305 (2008) (9 pages), 71. T. Shiozaki,
M. Kamiya, 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,
Physical
Chemistry Chemical Physics 10,
1781–1788 (2008), 69. M. Kamiya,
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.” 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,
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), 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), 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), 62. K. Yagi,
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), 7th 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,
Theoretical Chemistry Accounts 116, 440–449 (2006), 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), 51. K. Kowalski, 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, 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), 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,
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 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), 43. R. J. Bartlett, I.
Grabowski, 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.” 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), 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, The Journal of
the Physical Society of “Local
electronic excitation mechanism for nanofabrication of polydiacetylene
molecular wire.” 36. S. Hirata, C.-G. Zhan, The Journal of Physical Chemistry A,
107, 10154–10158 (2003), cited 40 times 35. S. Hirata, The Journal of Physical Chemistry A,
107, 9887–9897 (2003), cited 71 times 34. S. Hirata, M. Head-Gordon,
J. Szczepanski, and M. Vala, The Journal of Physical Chemsitry A, 107,
4940–4951 (2003), cited 52 times 33. M. Tobita,
The Journal of Chemical Physics, 118, 5776–5792 (2003), Postdoctoral ( 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, The Journal of Chemical Physics, 118, 461–470 (2003). 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, 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, 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,
The Journal of Chemical Physics, 116, 1269–1276 (2002), “Finite-basis-set
optimized effective potential exchange-only method.” 25. S. Hirata, Chemical Physics Letters, 345, 475–480 (2001), 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,
The Journal of Chemical Physics, 114, 9130–9141
(2001), “A
crystalline orbital study of polydiacetylenes.”
22. S. Hirata, M. Nooijen, The Journal of Chemical Physics, 114,
3919–3928 (2001); Erratum 115,
3967–3968 (2001), cited 60 times 21. C.-P. Hsu, The Journal of Physical Chemistry A, 105, 451–458 (2001), cited 137
times 20. S. Hirata, M. Nooijen, and R. J. Bartlett, Chemical Physics Letters, 328, 459–468 (2000), 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), 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,
Physical Review Letters, 83, 5455–5458 (1999), cited 153 times “Exact
exchange treatment for molecules in finite-basis-set Kohn–Sham
theory.” JSPS Fellow ( 14. S. Hirata, M.
Head-Gordon, and R. J. Bartlett, The Journal of Chemical Physics, 111,
10774–10786 (1999), cited 75 times 13. S. Hirata, T. J. Lee, and
M. Head-Gordon, The Journal of Chemical Physics, 111, 8904–8912
(1999), cited 130 times 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 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), 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), 5. S. Hirata and S. Iwata, The Journal of Chemical Physics, 107,
10075–10084 (1997), cited 48 times 4. S. Hirata, H. Torii, and
M. Tasumi, The Bulletin of the Chemical Society of “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), 1. S. Hirata, H. Yoshida, H.
Torii, and M. Tasumi, The Journal of Chemical Physics, 103, 8955–8963
(1995), 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, 30th
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, 235th National American
Chemical Society Meeting ( “Predictive electronic and vibrational many-body methods,” (an invited poster
in a HP Outstanding Junior Faculty Awardees session). 11. S. Hirata, SciDAC 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, The 42nd Sanibel
Symposium (2002), “Ab initio DFT for excited states: time-dependent OEP.” 8. S. Hirata, M. Nooijen, 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 41st 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 40th Sanibel
Symposium (2000), “High-order configuration
interaction, many-body perturbation, and coupled cluster calculations.” 4. S. Hirata and M.
Head-Gordon, The 39th 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 13th 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 38th Sanibel Symposium
(1998), “Analytical first and second
derivatives in ab initio
crystal orbital theory.” 1. S. Hirata and S. Iwata, “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 ( “Quantum chemistry and
computing: Two extremes.” Plenary talk 43.
T. Shiozaki, E. F. Valeev,
and S. Hirata, 238th National American
Chemical Society Meeting ( “Explicitly correlated
combined coupled-cluster and perturbation theories.” 42. S. Hirata, 13th International Congress of
Quantum Chemistry ( “Quantum chemistry of
macromolecules.” 41. S. Hirata, M. Keçeli, T. Shiozaki,
O. Sode, E. F. Valeev,
and K. Yagi, 92nd Canadian Chemistry Conference
and Exhibition ( “Electron-correlation methods for
molecules and crystalline solids.” 40. S. Hirata, 30th Annual Combustion
Research Meeting (US DOE contractors’ meeting) ( “Toward the exact solutions of
the Schrödinger equation for polyatomic molecules.” 39. S. Hirata, FAME ( “Quantum chemistry and
computing: Two extremes.” 38.
T. Shiozaki, E. F. Valeev,
237th National American
Chemical Society Meeting ( “Toward exact numerical
solutions of polyatomic Schrödinger equations.” 37.
S. Hirata, O. Sode, M. Keçeli, and K. Yagi, 237th National American
Chemical Society Meeting ( “Predictive chemical computing
in condensed phases.” 36.
S. Hirata, Recent
Advances in Spectroscopy: Theoretical, Astrophysical, and Experimental
Perspectives ( “Predictive
computing for interstellar chemistry.” 35.
S. Hirata, 17th
Conference on Current Trends in Computational Chemistry (CCTCC 2008) ( “Exact
solutions of polyatomic Schrödinger equations.” 34.
S. Hirata, Theory
and Applications of Computational Chemistry (TACC) ( “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) ( “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) ( “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) ( “Predictive
electronic and vibrational many-body methods for
molecules and macromolecules.” 30. S. Hirata, INT Symposium on 50 Years of Coupled
Cluster Theory ( “Coupled-cluster and
perturbation methods for macromolecules.” 29. S. Hirata, Odyssey 2008: Mathematical and
Computational Aspects of Molecular Electronic Structure Calculation ( “Electronic and vibrational many-body methods for macromolecules.” 28. S. Hirata, FAME ( “Predictive electronic and vibrational many-body methods for macromolecules.” 27. S. Hirata, 48th Sanibel Symposium
(St Simon’s “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) ( “Breakthrough design and implementation of
electronic and vibrational many-body
theories.” 25. S. Hirata, The 3rd Asian Pacific Conference on
Theoretical and Computational Chemistry ( “Electronic and vibrational
many-body methods.” 24. S. Hirata, Symposium on Advanced Methods of Quantum
Chemistry and Physics ( “Electronic and vibrational
many-body methods.” 23. S. Hirata, T. Yanai,
R. J. Harrison, P.-D. Fan, and M. Kamiya, 234th National American
Chemical Society Meeting ( “High-order
electron-correlation methods with scalar relativistic and spin-orbit
corrections.” 22. S. Hirata, Canadian Chemical Society Conference – CSC
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 ( “Combined linear, cluster, and
perturbation expansions for electron correlation in accurate chemical
simulations.” 20. S. Hirata, 2nd Public Symposium of JSPS Research
Area “Molecular Theory for Real Systems” at the “Integrated electronic and vibrational many-body methods” (plenary talk). 19. S. Hirata, 1st 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 ( “Computational
spectroscopy.” 17. S. Hirata, ACS Southwest Regional Meeting ( “Exact-exchange TDDFT with
optimized effective potentials.” 16. S. Hirata, XV International Materials Research
Congress ( “Quantum chemistry of
polymers.” 15. S. Hirata, ICQC Satellite: Chemical Accuracy
and Beyond – Electron Correlation, DFT, and Breakdown of
Born–Oppenheimer Scheme ( “Contemporary computational spectroscopy.” 14. S. Hirata, FAME ( “Contemporary computational
spectroscopy.” 13. S. Hirata, 232nd National American
Chemical Society Meeting ( “Advances in practical and
formal TDDFT.” 12. S. Hirata, Pacifichem 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 ( “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 ( “Exact-exchange time-dependent
density functional theory and van der Waals forces.” 9. S. Hirata, FAME ( “Advances in time-dependent
density functional theory.” 8. S. Hirata, 228th National American
Chemical Society Meeting ( “New paradigms of
many-electron theory development.” 7. S. Hirata, Asian Pacific Conference on
Theoretical & Computational Chemistry ( “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 “Science
with R. J. Bartlett––extended systems, ab initio DFT, coupled-cluster theory.” 5. S. Hirata, 44th
Sanibel Symposium ( “First-principle quantum
chemical calculations of polymers.” 4. S. Hirata, 226th National American
Chemical Society Meeting ( “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 ( “POLYMER: a crystalline
orbital program.” 2. S. Hirata, A Symposium on Frontiers of
Theoretical Chemistry ( “Toward ab initio density functional
theory.” 1. S. Hirata, The 65th “The CIS, TDHF, TDDFT, and
MBGF approaches to the electronic excited states of extended systems.” University
Seminars
23. S. Hirata, Seminar, Department of Chemistry, “Computational quantum chemistry: Two
extremes.” 22. S. Hirata, Seminar, Department of Chemistry, “Computational quantum chemistry: Two
extremes.” 21. S. Hirata, Seminar, Department of Chemistry, “Predictive chemical computing for
molecules and macromolecules.” 20. S. Hirata, Seminar, Department of Chemistry, The “Predictive chemical computing for
molecules and macromolecules.” 19. S. Hirata, Seminar, Department of Chemistry, “Predictive chemical computing for
molecules and macromolecules.” 18. S. Hirata, Seminar, Department of Chemistry, “Quantum chemistry and chemical
computing.” 17. S. Hirata, Seminar, Department of Chemistry and Chemical
Biology, “Electronic and vibrational
many-body methods for small and large systems.” 16. S. Hirata, Seminar, Department of Physics, “Predictive electronic and vibrational many-body methods for small and large
systems.” 15. S. Hirata, Seminar, Department of Chemistry, “Integrated electronic and vibrational many-body methods.” 14. S. Hirata, Seminar, Department of Molecular Engineering, “Integrated electronic and vibrational many-body methods.” 13. S. Hirata, Seminar, Department of Chemistry, “Computational
spectroscopy.” 12. S. Hirata, Seminar, Department of Chemistry, “Computational spectroscopy
for molecules and polymers.” 11. S. Hirata, Seminar, Department of Chemistry, “Computational spectroscopy for
molecules and polymers.” 10. S. Hirata, Seminar, Department of Applied
Chemistry, “Computational spectroscopy
for molecules and polymers.” 9. S. Hirata, Physical Chemistry Seminar, Department
of Chemistry, “Computational spectroscopy
for molecules and polymers.” 8. S. Hirata, Seminar, Quantum Theory Project, “New paradigms of
many-electron theory development.” 7. S. Hirata, Society of Computer Chemistry ( “Artificial intelligence for electronic structure:
automated derivation and implementation of many-electron theories.” 6. S. Hirata, “Artificial intelligence for
electronic structure: automated derivation and implementation of
many-electron theories.” 5. S. Hirata, “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 ( “Artificial intelligence for
electronic structure: automated derivation and implementation of
many-electron theories.” 3. S. Hirata, Science at the Edge, “‘Computational’
spectroscopy for molecules and polymers.” 2. S. Hirata, Seminar, Department of Chemistry, “‘Computational’
spectroscopy for molecules and polymers.” 1. S. Hirata “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 2. A master’s thesis, “Vibrational
analyses of polyacetylene based on ab initio
molecular orbital and density functional theory,” The University of 3. A doctoral thesis, “Development and application
of analytical derivative methods in ab initio crystal orbital theory,” The Quantum Chemistry Computer Codes 1. “POLYMER 1.0,” S. Hirata, M. Tasumi, H. Torii, S. Iwata, M. Head-Gordon, and R. J. 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, 4. “TENSOR CONTRACTION ENGINE
1.0,” S. Hirata (2003).
Pacific Northwest National Laboratory, |
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