Google Scholar
Refereed Articles (reviews, perspectives, feature articles, etc. in bold face)

[2024]
 S. Hirata,
Submitted (2024); arXiv:2407.12961 (6 pages),
“Graphtheoretical estimates of the diameters of the Rubik's Cube groups.”  S. Hirata,
Submitted (2024); arXiv:2404.07337 (15 pages),
“Probabilistic estimates of the diameters of the Rubik's Cube groups.”  S. Hirata,
Submitted (2024); arXiv:2408.03970 (14 pages),
“Thermal quasiparticle theory.”  P. Gu and S. Hirata,
Submitted (2024); arXiv:2407.11508 (12 pages),
“Thermal meanfield theories.”  J. C. Cruz and S. Hirata,
The Journal of Physical Chemistry C (asap, 2024) [Rodney J. Bartlett Special Issue],
“Monte Carlo explicitly correlated secondorder manybody Green's function calculations of semiconductor band gaps.”  S. Hirata, I. Grabowski, J. V. Ortiz, and R. J. Bartlett,
Physical Review A 109, 052220 (2024) (18 pages), arXiv:2312.03157,
“Nonconvergence of the FeynmanDyson diagrammatic perturbation expansion of propagators.”  X. Qin and S. Hirata,
The Journal of Chemical Physics 159, 084114 (2023) (52 pages), arXiv:2305.03137,
“Finitetemperature manybody perturbation theory for anharmonic vibrations: Recursions, algebraic reduction, secondquantized reduction, diagrammatic rules, linkeddiagram theorem, finitetemperature selfconsistent field, and generalorder algorithm.”  S. Hirata, Y. Shigeta, S. S. Xantheas, and R. J. Bartlett,
The Journal of Physical Chemistry B 127, 35563583 (2023) [MQM 2022 Special Issue], arXiv:2212.07964,
“Helical organic and inorganic polymers.”  S. Hirata,
Molecular Physics 121(911), e2086500 (2022) (13 pages) [Peter Gill Special Issue], arXiv:2204.13769,
“Nonvanishing quadrature derivatives in the analytical gradients of density functional energies in crystals and helices.”  J. C. Cruz, J. Garza, T. Yanai, and S. Hirata,
The Journal of Chemical Physics 156, 224102 (2022) (9 pages), arXiv:2203.05632, Data
“Stochastic evaluation of fourcomponent relativistic secondorder manybody perturbation energies: A potentially quadraticscaling correlation method.”  S. Hirata,
Chemical Physics Letters 800, 139668 (2022) (3 pages) [Editors' Choice Article], arXiv:2201.04839,
“General solution to the KohnLuttinger nonconvergence problem.”  S. Hirata,
The Journal of Chemical Physics 155, 094106 (2021) (30 pages), arXiv:2106.10747,
“Finitetemperature manybody perturbation theory for electrons: Algebraic recursive definitions, secondquantized derivation, linkeddiagram theorem, generalorder algorithms, and grand canonical and canonical ensembles.”  A. E. Doran, D. L. Qiu, and S. Hirata,
The Journal of Physical Chemistry A 125, 73447351 (2021) [125 Years of The Journal of Physical Chemistry] [Selected as part of Virtual Issue “A Venue for Advances in Experimental and Theoretical Methods in Physical Chemistry” with cover art],
“Monte Carlo MP2F12 for noncovalent interactions: The C_{60} dimer.”  X. Qin and S. Hirata,
Molecular Physics 119(2122), e1949503 (2021) (9 pages) [John Stanton Special Issue: Theory Meets Experiment],
“Finitetemperature vibrational full configuration interaction.”  A. E. Doran and S. Hirata,
The Journal of Chemical Physics 154, 134114 (2021) (15 pages),
“Stochastic evaluation of fourthorder manybody perturbation energies.”  S. Hirata,
Physical Review A 103, 012223 (2021) (14 pages), arXiv:2006.00078,
“Lowtemperature breakdown of manybody perturbation theory for thermodynamics.”  X. Qin and S. Hirata,
The Journal of Physical Chemistry B 124, 1047710485 (2020) [Yoshitaka Tanimura Festschrift],
“Anharmonic phonon dispersion in polyethylene.”  A. E. Doran and S. Hirata,
The Journal of Chemical Physics 153, 094108 (2020) (9 pages) [Frontiers of Stochastic Electronic Structure Calculations Special Issue],
“Convergence acceleration of Monte Carlo manybody perturbation methods by using many control variates.”  A. E. Doran and S. Hirata,
The Journal of Chemical Physics 153, 104112 (2020) (9 pages) [Frontiers of Stochastic Electronic Structure Calculations Special Issue] [JCP Editors' Pick],
“Convergence acceleration of Monte Carlo manybody perturbation methods by direct sampling.”  S. Hirata and P. K. Jha,
The Journal of Chemical Physics 153, 014103 (2020) (13 pages), arXiv:2003.05540,
“Finitetemperature manybody perturbation theory in the grand canonical ensemble.”  E. Aprà, et al.,
The Journal of Chemical Physics 152, 184102 (2020) (26 pages),
“NWChem: Past, present, and future.”  P. K. Jha and S. Hirata,
Physical Review E 101, 022106 (2020) (8 pages), arXiv:1910.07628,
“Finitetemperature manybody perturbation theory in the canonical ensemble.”  A. A. Kunitsa and S. Hirata,
Physical Review E 101, 013311 (2020) (8 pages), arXiv:1811.03000,
“Gridbased diffusion Monte Carlo for fermions without the fixednode approximation.”  A. E. Doran and S. Hirata,
Journal of Chemical Theory and Computation 15, 60976110 (2019),
“Monte Carlo second and thirdorder manybody Green's function methods with frequencydependent, nondiagonal selfenergy”  S. Hirata and P. K. Jha,
Annual Reports in Computational Chemistry 15, 1737 (2019), arXiv:1812.07088,
“Converging finitetemperature manybody perturbation theory in the grand canonical ensemble that conserves the average number of electrons.”  P. K. Jha and S. Hirata,
Annual Reports in Computational Chemistry 15, 315 (2019), arXiv:1809.10316,
“Numerical evidence invalidating finitetemperature manybody perturbation theory.”  P. Rai, K. Sargsyan, H. Najm, and S. Hirata,
Journal of Mathematical Chemistry 57, 17321754 (2019),
“Sparse low rank approximation of potential energy surfaces with applications in estimation of anharmonic zero point energies and frequencies.”  C. M. Johnson, A. E. Doran, S. L. Tenno, and S. Hirata,
The Journal of Chemical Physics 149, 174112 (2018) (9 pages),
“Monte Carlo explicitly correlated manybody Green's function theory.”  M. Hayami, J. Seino, Y. Nakajima, M. Nakano, Y. Ikabata, T. Yoshikawa, T. Oyama, K. Hiraga, S. Hirata, and H. Nakai,
Journal of Computational Chemistry 39, 23332344 (2018),
“RAQET: Largescale twocomponent relativistic quantum chemistry program package.”  J. A. Faucheaux, M. Nooijen, and S. Hirata,
The Journal of Chemical Physics 148, 054104 (2018) (24 pages),
“Similaritytransformed equationofmotion vibrational coupledcluster theory.”  M. Nakano, T. Yoshikawa, S. Hirata, J. Seino, and H. Nakai,
Journal of Computational Chemistry 38, 25202527 (2017),
“Computerized implementation of higherorder electroncorrelation methods and their linearscaling divideandconquer extensions.”  S. Hirata, A. E. Doran, P. J. Knowles, and J. V. Ortiz,
The Journal of Chemical Physics 147, 044108 (2017) (31 pages),
“Oneparticle manybody Green's function theory: Algebraic recursive definitions, linkeddiagram theorem, irreduciblediagram theorem, and generalorder algorithms.”  C. M. Johnson, S. Hirata, and S. Tenno,
Chemical Physics Letters 683, 247252 (2017) [Ahmed Zewail Commemoration Issue],
“Explicit correlation factors.”  A. Grüneis, S. Hirata, Y.y. Ohnishi, and S. Tenno,
The Journal of Chemical Physics 146, 080901 (2017) (12 pages) [an invited Perspective],
“Explicitly correlated electronic structure theory for complex systems.”  P. Rai, K. Sargsyan, H. Najm, M. R. Hermes, and S. Hirata,
Molecular Physics 115, 21202134 (2017) [MQM 2016 Special Issue],
“Lowrank canonicaltensor decomposition of potential energy surfaces: Application to gridbased diagrammatic vibrational Green's function theory.”  C. M. Johnson, A. E. Doran, J. Zhang, E. F. Valeev, and S. Hirata,
The Journal of Chemical Physics 145, 154115 (2016) (19 pages),
“Monte Carlo explicitly correlated secondorder manybody perturbation theory.”  A. E. Doran and S. Hirata,
Journal of Chemical Theory and Computation 12, 48214832 (2016),
“Monte Carlo MP2 on many graphical processing units.”  S. Hirata, T. Shiozaki, C. M. Johnson, and J. D. Talman,
Molecular Physics 115, 510525 (2017) [Sanibel Symposium Special Issue],
“Numerical solution of the Sinanoğlu equation using a multicentre radialangular grid.”  M. A. Salim, S. Y. Willow, and S. Hirata,
The Journal of Chemical Physics 144, 204503 (2016) (12 pages) [JCP Editors' Pick],
“Ice Ih anomalies: Thermal contraction, anomalous volume isotope effect, and pressureinduced amorphization.”  S. Y. Willow, X. C. Zeng, S. S. Xantheas, K. S. Kim, and S. Hirata,
Journal of Physical Chemistry Letters 7, 680684 (2016),
“Why is MP2water “cooler” and “denser” than DFTwater?”  J. A. Faucheaux and S. Hirata,
The Journal of Chemical Physics 143, 134105 (2015) (21 pages),
“Higherorder diagrammatic vibrational coupledcluster theory.”  S. Y. Willow, M. A. Salim, K. S. Kim, and S. Hirata,
Scientific Reports 5, 14358 (2015) (14 pages),
“Ab initio molecular dynamics of liquid water using embeddedfragment secondorder manybody perturbation theory towards its accurate property prediction.”  T. Yamada and S. Hirata,
The Journal of Chemical Physics 143, 114112 (2015) (7 pages),
“Singlet and triplet instability theorems.”  M. R. Hermes and S. Hirata,
The Journal of Chemical Physics 143, 102818 (2015) (11 pages) [Special Topic Issue on “Advanced Electronic Structure Methods for Solids and Surfaces”],
“Finitetemperature coupledcluster, manybody perturbation, and restricted and unrestricted HartreeFock study on onedimensional solids: Luttinger liquids, Peierls transitions, and spin and chargedensity waves.”  S. Hirata, M. R. Hermes, J. Simons, and J. V. Ortiz,
Journal of Chemical Theory and Computation 11, 15951606 (2015),
“Generalorder manybody Green's function method.”  M. R. Hermes and S. Hirata,
International Reviews in Physical Chemistry 34, 7197 (2015),
“Diagrammatic theories of anharmonic molecular vibrations.”  J. Li, O. Sode, and S. Hirata,
Journal of Chemical Theory and Computation 11, 224229 (2015),
“Secondorder manybody perturbation study on thermal expansion of solid carbon dioxide.”  M. R. Hermes and S. Hirata,
The Journal of Chemical Physics 141, 244111 (2014) (11 pages); Erratum 143, 129904 (2015) (2 pages),
“Stochastic algorithm for sizeextensive vibrational selfconsistent field methods on fully anharmonic potential energy surfaces.”  S. Y. Willow, K. S. Kim, and S. Hirata,
Physical Review B (Rapid Communications) 90, 201110(R) (2014) (5 pages),
“BruecknerGoldstone quantum Monte Carlo for correlation energies and quasiparticle energy bands of onedimensional solids.”  S. Hirata and M. R. Hermes,
The Journal of Chemical Physics 141, 184111 (2014) (7 pages),
“Normalordered secondquantized Hamlitonian for molecular vibrations.”  M. R. Hermes and S. Hirata,
The Journal of Chemical Physics 141, 084105 (2014) (17 pages); Erratum 143, 129903 (2015) (2 pages),
“Stochastic manybody perturbation theory for anharmonic molecular vibrations.”  S. Hirata, O. Sode, M. Keçeli, K. Yagi, and J. Li,
The Journal of Chemical Physics 140, 177102 (2014) (2 pages),
Response to “Comment on ‘Fermi resonance in solid CO_{2} under pressure.’”  K. Gilliard, O. Sode, and S. Hirata,
The Journal of Chemical Physics 140, 174507 (2014) (9 pages),
“Secondorder manybody perturbation and coupledcluster singles and doubles study of ice VIII.”  S. Hirata, K. Gilliard, X. He, J. Li, and O. Sode,
Accounts of Chemical Research 47, 27212730 (2014),
“Ab initio molecular crystal structures, spectra, and phase diagrams.”  Z. Kou and S. Hirata,
Theoretical Chemistry Accounts 133, 1487 (2014) (9 pages) [Isaiah Shavitt Special Issue],
“Finitetemperature full configuration interaction.”  S. Hirata, X. He, M. R. Hermes, and S. Y. Willow,
The Journal of Physical Chemistry A 118, 655672 (2014) [an invited Feature Article],
“Secondorder manybody perturbation theory: An eternal frontier.”  S. Hirata and I. Grabowski,
Theoretical Chemistry Accounts 133, 1440 (2014) (9 pages) [Thom Dunning Special Issue],
“On the mutual exclusion of variationality and size consistency.”  S. Y. Willow, J. Zhang, E. F. Valeev, and S. Hirata,
The Journal of Chemical Physics (Communications) 140, 031101 (2014) (4 pages),
“Stochastic evaluation of explicitly correlated secondorder manybody perturbation energy.”  X. He, S. Ryu, and S. Hirata,
The Journal of Chemical Physics 140, 024702 (2014) (7 pages),,
“Finitetemperature secondorder manybody perturbation and HartreeFock theories for onedimensional solids: An application to Peierls and chargedensitywave transitions in conjugated polymers.”  S. Y. Willow and S. Hirata,
The Journal of Chemical Physics 140, 024111 (2014) (7 pages),
“Stochastic, realspace, imaginarytime evaluation of thirdorder FeynmanGoldstone diagrams.”  T. Yamada, R. Brewster, and S. Hirata,
The Journal of Chemical Physics 139, 184107 (2013) (13 pages); Erratum 140, 249902 (2014) (1 page),
“Asymptotic expansion of twoelectron integrals and its application to Coulomb and exchange lattice sums in metallic, semimetallic, and nonmetallic crystals.”  J. Li, O. Sode, G. A. Voth, and S. Hirata,
Nature Communications 4, 2647 (2013) (7 pages); Corrigendum 6, 8907 (2015) (1 page),
“A solidsolid phase transition in carbon dioxide at high pressures and intermediate temperatures.”  S. Y. Willow, M. R. Hermes, K. S. Kim, and S. Hirata,
Journal of Chemical Theory and Computation 9, 43964402 (2013),
“Convergence acceleration of parallel Monte Carlo secondorder manybody perturbation calculations using redundant walkers.”  M. R. Hermes and S. Hirata,
The Journal of Chemical Physics 139, 034111 (2013) (21 pages),
“Secondorder manybody perturbation expansions of vibrational Dyson selfenergies.”  S. Hirata and X. He,
The Journal of Chemical Physics 138, 204112 (2013) (13 pages),
“On the KohnLuttinger conundrum.”  S. Y. Willow, K. S. Kim, and S. Hirata,
The Journal of Chemical Physics 138, 164111 (2013) (5 pages),
“Stochastic evaluation of secondorder Dyson selfenergies.”  M. R. Hermes and S. Hirata,
The Journal of Physical Chemistry A 117, 7179−7189 (2013) [Joel M. Bowman Festschrift],
“Firstorder Dyson coordinates and geometry.”  O. Sode, M. Keçeli, K. Yagi, and S. Hirata,
The Journal of Chemical Physics 138, 074501 (2013) (7 pages),
“Fermi resonance in solid CO_{2} under pressure.”  S. Hirata, M. Keçeli, Y.Y. Ohnishi, O. Sode, and K. Yagi,
Annual Reviews of Physical Chemistry 63, 131153 (2012) [an invited Review],
“Extensivity of energy and sizeconsistent electronic and vibrational structure methods for crystals.”  A. Rajendran, T. Tsuchiya, S. Hirata, and T. Iordanov,
The Journal of Physical Chemistry A 116, 12153–12162 (2012),
“Predicting properties of organic optoelectronic materials: Asymptotically corrected densityfunctional study.”  X. He, O. Sode, S. S. Xantheas, and S. Hirata,
The Journal of Chemical Physics 137, 204505 (2012) (8 pages),
“Secondorder manybody perturbation study of ice Ih.”  S. Y. Willow, K. S. Kim, and S. Hirata,
The Journal of Chemical Physics 137, 204122 (2012) (5 pages),
“Stochastic evaluation of secondorder manybody perturbation energies.”  K. Yagi, M. Keçeli, and S. Hirata,
The Journal of Chemical Physics 137, 204118 (2012) (16 pages),
“Optimized coordinates for anharmonic vibrational structure theories.”  O. Sode and S. Hirata,
The Journal of Chemical Physics 137, 174104 (2012) (7 pages),
“Embedded fragmentation of vibrational energies.”  R. D. Thomas, I. Kashperka, E. Vigren, W. Geppert, M. Hamberg, M. Larsson, M. af Ugglas, V. Zhaunerchyk, N. Indriolo, K. Yagi, S. Hirata, and B. J. McCall,
Astrophysical Journal 758, 55 (2012),
“Dissociative recombination of vibrationally cold CH_{3}^{+} and interstellar implications.”  M. R. Hermes, M. Keçeli, and S. Hirata,
The Journal of Chemical Physics 136, 234109 (2012) (17 pages),
“Sizeextensive vibrational selfconsistent field method with anharmonic geometry corrections.”  G. J. O. Beran and S. Hirata,
Physical Chemistry Chemical Physics 14, 75597561 (2012) [Guest Editorial in Special Issue on “Fragment and Localized Orbital Methods in Electronic Structure Theory”],
“Fragment and localized orbital methods in electronic structure theory,” (Top 10 most read in May, 2012).  O. Sode and S. Hirata,
Physical Chemistry Chemical Physics 14, 77657779 (2012) [Special Issue on “Fragment and Localized Orbital Methods in Electronic Structure Theory”],
“Secondorder manybody perturbation study of solid hydrogen fluoride under pressure.”  S. Hirata and Y.Y. Ohnishi,
Physical Chemistry Chemical Physics 14, 78007808 (2012) [Special Issue on “Fragment and Localized Orbital Methods in Electronic Structure Theory”],
“Thermodynamic limit of the energy density in a crystal,” (Hot article)  Y.Y. Ohnishi and S. Hirata,
Chemical Physics 401, 152156 (2012) [Debashis Mukherjee Special Issue],
“Chargeconsistent redefinition of Fock integrals.”  D. G. Patel, F. Feng, Y.Y. Ohnishi, K. A. Abboud, S. Hirata, K. S. Schanze, and J. R. Reynolds,
Journal of the American Chemical Society 134, 25992612 (2012),
“It takes more than an imine: The role of the central atom on the electron accepting ability of benzotriazole and benzothiadiazole oligomers.”  S. Hirata,
Theoretical Chemistry Accounts 131, 1071 (2012) (4 pages) [an introductory article in the 50th Anniversary Issue],
“Electronic structure theory: Present and future challenges.”  M. Keçeli and S. Hirata,
The Journal of Chemical Physics 135, 134108 (2011) (11 pages),
“Sizeextensive vibrational selfconsistent field method.”  Y.Y. Ohnishi and S. Hirata,
The Journal of Chemical Physics 135, 094108 (2011) (10 pages),
“Hybrid coupledcluster and perturbation method for extended systems of onedimensional periodicity.”  S. Hirata,
Theoretical Chemistry Accounts 129, 727746 (2011) [an invited Feature Article],
“Thermodynamic limit and sizeconsistent design.”  D. G. Patel, Y.Y. Ohnishi, Y. Yang, S.H. Eom, R. T. Farley, K. R. Graham, J. Xue, S. Hirata, K. S. Schanze, and J. R. Reynolds,
Journal of Polymer Science Part B: Polymer Physics 49 557565 (2011),
“Conjugated polymers for pure UV light emission: Poly(metaphenylenes).”  I. Grabowski, V. Lotrich, and S. Hirata,
Molecular Physics 108, 33133322 (2010) [QTP Special Issue],
“Ab initio DFTthe seamless connection between WFT and DFT.”  S. Hirata,
Molecular Physics 108, 3113–3124 (2010) [QTP Special Issue],
“Bridging quantum chemistry and solidstate physics.”  M. Keçeli and S. Hirata,
Physical Review B 82, 115107 (2010) (6 pages),
“Fast coupledcluster singles and doubles for extended systems: Application to the anharmonic vibrational frequencies of polyethylene in the Г approximation.”  O. Sode and S. Hirata,
The Journal of Physical Chemistry A 114, 8873–8877 (2010) [Klaus Ruedenberg Special Issue],
“Secondorder manybody perturbation study of solid hydrogen fluoride.”  M. Keçeli, S. Hirata, and K. Yagi,
The Journal of Chemical Physics 133, 034110 (2010) (6 pages),
“Firstprinciples calculations on anharmonic vibrational frequencies of polyethylene and polyacetylene in the Г approximation.”  S. Hirata, M. Keçeli, and K. Yagi,
The Journal of Chemical Physics 133, 034109 (2010) (14 pages),
“Firstprinciples theories for anharmonic lattice vibrations.”  Y.Y. Ohnishi and S. Hirata,
The Journal of Chemical Physics 133, 034106 (2010) (8 pages),
“Logarithm secondorder manybody perturbation method for extended systems.”  T. Shiozaki and S. Hirata,
The Journal of Chemical Physics (Communications) 132, 151101 (2010) (4 pages),
“Explicitly correlated secondorder Møller–Plesset perturbation method for extended systems.”  T. Shiozaki, E. F. Valeev, and S. Hirata,
Annual Reports in Computational Chemistry 5, 131–148 (2009) [an invited Report],
“Explicitly correlated coupledcluster methods.”  S. Hirata, E. B. Miller, Y.Y. Ohnishi, and K. Yagi,
The Journal of Physical Chemistry A 113, 12461–12469 (2009) [Russell M. Pitzer Special Issue],
“On the validity of the Born–Oppenheimer separation and the accuracy of diagonal corrections in anharmonic molecular vibrations.”  S. Hirata,
Physical Chemistry Chemical Physics 11, 8397–8412 (2009) [an invited Perspective],
“Quantum chemistry of macromolecules and solids.”  S. Hirata and T. Shimazaki,
Physical Review B 80, 085118 (2009) (7 pages),
“Fast secondorder manybody perturbation method for extended systems.”  T. Shiozaki, E. F. Valeev, and S. Hirata,
The Journal of Chemical Physics 131, 044118 (2009) (12 pages),
“Explicitly correlated combined coupledcluster and perturbation methods.”  T. Shimazaki and S. Hirata,
International Journal of Quantum Chemistry 109, 2953–2959 (2009) [Frank E. Harris Special Issue],
“On the Brillouinzone integrations in secondorder manybody perturbation calculations for extended systems of onedimensional periodicity”  K. Yagi, H. Karasawa, S. Hirata, and K. Hirao,
ChemPhysChem (Communications) 10, 1442–1444 (2009),
“Firstprinciples quantum vibrational simulations of the guaninecytosine base pair.”  M. Keçeli, T. Shiozaki, K. Yagi, and S. Hirata,
Molecular Physics 107, 1283–1301 (2009) [Henry F. Schaefer III Special Issue],
“Anharmonic vibrational frequencies and vibrationallyaveraged structures of key species in hydrocarbon combustion: HCO^{+}, HCO, HNO, HOO, HOO^{–}, CH_{3}^{+}, and CH_{3}.”
 O. Sode, M. Keçeli, S. Hirata, and K. Yagi,
International Journal of Quantum Chemistry 109, 1928–1938 (2009) [Kimihiko Hirao Special Issue],
“Coupledcluster and manybody perturbation study of energies, structures, and phonon dispersions of solid hydrogen fluoride.”  T. Shiozaki, M. Kamiya, S. Hirata, and E. F. Valeev,
The Journal of Chemical Physics 130, 054101 (2009) (10 pages),
“Higherorder explicitly correlated coupledcluster methods.”  S. Hirata,
The Journal of Chemical Physics 129, 204104 (2008) (11 pages),
“Fast electroncorrelation methods for molecular crystals: An application to the α, β_{1}, and β_{2} modifications of solid formic acid.”  S. Hirata and K. Yagi,
Chemical Physics Letters 464, 123–134 (2008) [an invitated Frontiers Article],
“Predictive electronic and vibrational manybody methods for molecules and macromolecules.”  T. Shiozaki, M. Kamiya, S. Hirata and E. F. Valeev,
The Journal of Chemical Physics (Communications) 129, 071101 (2008) (4 pages),
“Explicitly correlated coupledcluster singles and doubles method based on complete diagrammatic equations.”  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^{–}.”  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 “ExplicitR12 correlation methods and local correlation methods”],
“Equations of explicitlycorrelated coupledcluster methods.”  K. Yagi, S. Hirata, and K. Hirao,
Physical Chemistry Chemical Physics 10, 1781–1788 (2008),
“Vibrational quasidegenerate perturbation theory: Application to Fermi resonances in CO_{2}, H_{2}CO, and C_{6}H_{6}.”  M. Kamiya, S. Hirata, and M. Valiev,
The Journal of Chemical Physics 128, 074103 (2008) (11 pages),
“Fast electron correlation methods for molecular clusters without basis set superposition errors.”  T. Shiozaki and S. Hirata,
Physical Review A (Rapid Communications) 76, 040503(R) (2007) (4 pages),
“Gridbased numerical Hartree–Fock solutions of polyatomic molecules.”  K. Yagi, S. Hirata, and K. Hirao,
The Journal of Chemical Physics 127, 034111 (2007) (7 pages),
“Efficient configuration selection scheme for vibrational secondorder perturbation theory.”  T. Shiozaki, K. Hirao, and S. Hirata,
The Journal of Chemical Physics 126, 244106 (2007) (11 pages),
“Second and thirdorder triples and quadruples corrections to coupledcluster singles and doubles in the ground and excited states.”  M. Kamiya and S. Hirata,
The Journal of Chemical Physics 126, 134112 (2007) (10 pages),
“Higherorder equationofmotion coupledcluster methods for electron attachment.”  P.D. Fan, M. Kamiya, and S. Hirata,
The Journal of Chemical Theory and Computation 3, 1036–1046 (2007),
“Activespace equationofmotion coupledcluster methods through quadruple excitations for excited, ionized, and electronattached states.”  V. RodriguezGarcia, 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 CO_{2}: a combined electronic coupledcluster and vibrational configurationinteraction prediction.”  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.”  S. Hirata, T. Yanai, R. J. Harrison, M. Kamiya, and P.D. Fan,
The Journal of Chemical Physics 126, 024104 (2007) (14 pages),
“Highorder electroncorrelation methods with scalar relativistic and spinorbit corrections.”
 S. Hirata,
Journal of Physics: Conference Series 46, 249253 (2006),
“Automated symbolic algebra for quantum chemistry.”  M. Kamiya and S. Hirata,
The Journal of Chemical Physics 125, 074111 (2006) (14 pages),
“Higherorder equationofmotion coupledcluster methods for ionization processes.”  S. Hirata,
Theoretical Chemistry Accounts 116, 2–17 (2006) [an invited article; a part of the special issue “New Perspective in Theoretical Chemistry”],
“Symbolic algebra in quantum chemistry.”  V. RodriguezGarcia, K. Yagi, K. Hirao, S. Iwata, and S. Hirata,
The Journal of Chemical Physics 125, 014109 (2006) (9 pages) [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.”  Y. Shao, et al.,
Physical Chemistry Chemical Physics 8, 3172–3191 (2006) [an invited article],
“Advances in methods and algorithms in a modern quantum chemistry package.”  L. Meissner, S. Hirata, and R. J. Bartlett,
Theoretical Chemistry Accounts 116, 440–449 (2006),
“Making more extensive use of the coupledcluster wave function: from the standard energy expression to energy expectation value.”  P.D. Fan and S. Hirata,
The Journal of Chemical Physics 124, 104108 (2006) (9 pages),
“Activespace coupledcluster methods through connected quadruple excitations.”  Y. Shigeta, K. Hirao, and S. Hirata,
Physical Review A (Rapid Communications) 73, 010502(R) (2006) (4 pages),
“Exactexchange timedependent densityfunctional theory with the frequencydependent kernel.”  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 activespace coupledcluster methods.”  K. Kowalski, S. Hirata, M. Włoch, P. Piecuch, and T. L. Windus,
The Journal of Chemical Physics 123, 074319 (2005) (6 pages),
“Activespace coupledcluster study of electronic states of Be_{3}.”  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.”  S. Hirata,
The Journal of Chemical Physics (Note) 123, 026101 (2005) (1 page),
“Timedependent density functional theory based on optimized effective potentials for van der Waals forces.”  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 highperformance parallel programs for a class of ab initio quantum chemistry models.”  S. Hirata, S. Ivanov, R. J. Bartlett, and I. Grabowski,
Physical Review A 71, 032507 (2005) (7 pages),
“Exactexchange timedependent density functional theory for static and dynamic polarizabilities.”  S. Hirata,
The Journal of Chemical Physics 122, 094105 (2005) (10 pages),
“Third and fourthorder perturbation corrections to excitation energies from configuration interaction singles.”  R. J. Bartlett, I. Grabowski, S. Hirata, and S. Ivanov,
The Journal of Chemical Physics 122, 034104 (2005) (12 pages),
“The exchangecorrelation potential in ab initio density functional theory.”  S. Hirata, M. Valiev, M. Dupuis, S. S. Xantheas, S. Sugiki, and H. Sekino,
Molecular Physics 103, 2255–2265 (2005),
“Fast electron correlation methods for molecular clusters in the ground and excited states.”  S. A. Perera, P. B. Rozyczko, R. J. Bartlett, and S. Hirata,
Molecular Physics 103, 2081–2083 (2005),
“Improving the performance of direct coupled cluster analytical gradients algorithms.”  S. Hirata, P.D. Fan, A. A. Auer, M. Nooijen, and P. Piecuch,
The Journal of Chemical Physics 121, 12197–12207 (2004),
“Combined coupledcluster and manybody perturbation theories.”  S. Hirata,
The Journal of Chemical Physics 121, 51–59 (2004),
“Higherorder equationofmotion coupledcluster methods.”  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 2,3benzofluorene and its cation. Photodissociation pathways of the cation.”  S. Hirata, T. Yanai, W. A. de Jong, T. Nakajima, and K. Hirao,
The Journal of Chemical Physics 120, 3297–3310 (2004),
“Thirdorder Douglas–Kroll relativistic coupledcluster theory through connected single, double, triple, and quadruple substitutions: Applications to diatomic and triatomic hydrides.”  S. Hirata, R. Podeszwa, M. Tobita, and R. J. Bartlett,
The Journal of Chemical Physics 120, 2581–2592 (2004),
“Coupledcluster singles and doubles for extended systems.”  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.”  S. Hirata, C.G. Zhan, E. Aprà, T. Windus, and D. A. Dixon,
The Journal of Physical Chemistry A, 107, 10154–10158 (2003),
“A new, selfcontained asymptotic correction scheme to exchangecorrelation potentials for timedependent density functional theory.”  S. Hirata,
The Journal of Physical Chemistry A, 107, 9887–9897 (2003),
“Tensor contraction engine: abstraction and automated parallel implementation of configurationinteraction, coupledcluster, and manybody perturbation theories.”  S. Hirata, M. HeadGordon, J. Szczepanski, and M. Vala,
The Journal of Physical Chemistry A, 107, 4940–4951 (2003),
“Timedependent density functional study of the electronic excited states of polycyclic aromatic hydrocarbon radical cations.”  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 twodimensional systems using fast multipole method.”  J. Banisaukas, J. Szczepanski, J. Eyler, M. Vala, S. Hirata, M. HeadGordon, 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.”  S. Ivanov, S. Hirata, I. Grabowski, and R. J. Bartlett,
The Journal of Chemical Physics, 118, 461–470 (2003),
“Connection between Görling–Levy and manybody perturbation approaches in density functional theory.”  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 fluorenelike radical.”  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)],
“Timedependent density functional theory employing optimized effective potentials.”  J. Szczepanski, J. Banisaukas, M. Vala, S. Hirata, R. J. Bartlett, and M. HeadGordon,
The Journal of Physical Chemistry A, 106, 63–73 (2002),
“Vibrational and electronic spectroscopy of the fluorene cation.”  I. Grabowski, S. Hirata, S. Ivanov, and R. J. Bartlett,
The Journal of Chemical Physics, 116, 4415–4425 (2002),
“Ab initio density functional theory: OEPMBPT(2). A new orbitaldependent correlation functional.”  S. Ivanov, S. Hirata, and R. J. Bartlett,
The Journal of Chemical Physics, 116, 1269–1276 (2002),
“Finitebasisset optimized effective potential exchangeonly method.”  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: Coupledcluster and manybody perturbation theories.”  S. Hirata, S. Ivanov, I. Grabowski, R. J. Bartlett, K. Burke, and J. D. Talman,
The Journal of Chemical Physics, 115, 1635–1649 (2001),
“Can optimized effective potentials be determined uniquely?”  M. Tobita, S. Hirata, and R. J. Bartlett,
The Journal of Chemical Physics, 114, 9130–9141 (2001),
“A crystalline orbital study of polydiacetylenes.”  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 coupledcluster and equationofmotion coupledcluster energies: A determinantal analysis.”  C.P. Hsu, S. Hirata, and M. HeadGordon,
The Journal of Physical Chemistry A, 105, 451–458 (2001),
“Excitation energies from timedependent density functional theory for linear polyene oligomers: Butadiene to decapentaene.”  S. Hirata, M. Nooijen, and R. J. Bartlett,
Chemical Physics Letters, 328, 459–468 (2000),
“Highorder determinantal equationofmotion coupledcluster calculations for ionized and electronattached states.”  J. Kong, et al.,
The Journal of Computational Chemistry, 21, 1532–1548 (2000),
“QChem 2.0: A high performance ab initio electronic structure program package.”  S. Hirata, M. Nooijen, and R. J. Bartlett,
Chemical Physics Letters, 326, 255–262 (2000),
“Highorder determinantal equationofmotion coupledcluster calculations for electronic excited states.”  S. Hirata and R. J. Bartlett,
Chemical Physics Letters, 321, 216–224 (2000),
“Highorder coupledcluster calculations through connected octuple excitations.”  S. Hirata and R. J. Bartlett,
The Journal of Chemical Physics, 112, 7339–7344 (2000),
“Manybody Green’sfunction calculations on the electronic excited states of extended systems.”  S. Ivanov, S. Hirata, and R. J. Bartlett,
Physical Review Letters, 83, 5455–5458 (1999),
“Exact exchange treatment for molecules in finitebasisset Kohn–Sham theory.”  S. Hirata, M. HeadGordon, and R. J. Bartlett,
The Journal of Chemical Physics, 111, 10774–10786 (1999),
“Configuration interaction singles, timedependent Hartree–Fock, and timedependent density functional theory for the electronic excited states of extended systems.”  S. Hirata, T. J. Lee, and M. HeadGordon,
The Journal of Chemical Physics, 111, 8904–8912 (1999),
“Timedependent density functional study on the electronic excitation energies of polycyclic aromatic hydrocarbon radical cations of naphthalene, anthracene, pyrene, and perylene.”  S. Hirata and M. HeadGordon,
Chemical Physics Letters, 314, 291–299 (1999),
“Timedependent density functional theory within the Tamm–Dancoff approximation.”
 S. Hirata and M. HeadGordon,
Chemical Physics Letters, 302, 375–382 (1999),
“Timedependent density functional theory for radicals: An improved description of excited states with substantial double excitation character.”  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.”  S. Hirata and S. Iwata,
The Journal of Chemical Physics, 109, 4147–4155 (1998),
“Analytical energy gradients in secondorder Møller–Plesset perturbation theory for extended systems.”  S. Hirata, H. Torii, and M. Tasumi,
Physical Review B, 57, 11994–12001 (1998),
“Densityfunctional crystal orbital study on the structures and energetics of polyacetylene isomers.”  S. Hirata and S. Iwata,
The Journal of Molecular Structure (Theochem), 451, 121–134 (1998),
“Analytical second derivatives in ab initio Hartree–Fock crystal orbital theory of polymers.”  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 alltrans polyethylene.”  S. Hirata and S. Iwata,
The Journal of Chemical Physics, 107, 10075–10084 (1997),
“Density functional crystal orbital study on the normal vibrations of polyacetylene and polymethineimine.”  S. Hirata, H. Torii, and M. Tasumi,
The Bulletin of the Chemical Society of Japan, 69, 3089–3106 (1996),
“Stereostructural and vibrational analyses of cispolyacetylene based on density functional calculations of oligoenes.”  S. Hirata, H. Torii, Y. Furukawa, M. Tasumi, and J. Tomkinson,
Chemical Physics Letters, 261, 241–245 (1996),
“Inelastic neutron scattering from transpolyacetylene.”  S. Hirata, H. Torii, and M. Tasumi,
The Journal of Chemical Physics, 103, 8964–8979 (1995),
“Vibrational analyses of transpolyacetylene based on ab initio secondorder Møller–Plesset perturbation calculations of transoligoenes.”  S. Hirata, H. Yoshida, H. Torii, and M. Tasumi,
The Journal of Chemical Physics, 103, 8955–8963 (1995),
“Vibrational analyses of trans,trans1,3,5,7octatetraene and alltrans1,3,5,7,9decapentaene based on ab initio molecular orbital calculations and observed infrared and Raman spectra.”
[2023]
[2022]
[2021]
[2020]
[2019]
[2018]
[2017]
[2016]
[2015]
[2014]
[2013]
[2012]
[2011]
[2010]
[2009]
[2008]
[2007]
[2006]
[2005]
[2004]
[2003]
[2002]
[2001]
[2000]
[1999]
[1998]
[1997]
[1996]
[1995]
Book Chapters
 S. Hirata, K. Gilliard, X. He, M. Keçeli, J. Li, M. A. Salim, O. Sode, and K. Yagi,
A chapter in Fragmentation: Toward Accurate Calculations on Complex Molecular Systems edited by Mark S. Gordon (Wiley, Chichester, 2017),
“Ab initio ice, dry ice, and liquid water.”  S. Hirata, O. Sode, M. Keçeli, and T. Shimazaki,
A chapter in Accurate CondensedPhase Quantum Chemistry edited by F. Manby, p.129–161 (CRC Press, Boca Raton, 2010),
“Electron correlation in solids: Delocalized and localized orbital approaches.”  S. Hirata, T. Shiozaki, E. F. Valeev, and M. Nooijen,
A chapter in Recent Progress in CoupledCluster Methods: Theory and Application edited by P. Carsky, J. Paldus, and J. Pittner, p.191–217 (Springer, Dordrecht, 2010),
“Eclectic electroncorrelation methods.”  S. Hirata, P.D. Fan, M. HeadGordon, M. Kamiya, M. Keçeli, T. J. Lee, T. Shiozaki, J. Szczepanski, M. Vala, E. F. Valeev, and K. Yagi,
A chapter in Recent Advances in Spectroscopy: Astrophysical, Theoretical and Experimental Perspective edited by R. K. Chaudhuri, R. K. Mekkaden, M. V. Raveendran, A. S. Narayanan, p.21–30 (SpringerVerlag, Berlin, 2010),
“Computational interstellar chemistry.”  S. Hirata,
A section (in Japanese) in Computational Science of Molecular Systems (分子システムの計算科学) edited by M. Sasai, p.4371 (Kyoritsu, Tokyo, 2010),
“Coupledcluster and manybody perturbation theories (結合クラスター理論および多体摂動論).”  S. Hirata, P.D. Fan, T. Shiozaki, and Y. Shigeta,
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, p.15–64 (Springer, 2008),
“Singlereference methods for excited states in molecules and polymers.”  S. Hirata,
A chapter (in Japanese) in Computational Chemistry (計算化学) in the book series Encyclopedia for Experimental Chemistry, 5th Edition (実験化学講座) (The Chemical Society of Japan, 2003),
“Density functional theory (密度汎関数法).”
Proceedings (some refereed)
 S. Hirata,
33rd Annual Combustion Research Meeting (2012),
“Breakthrough design and implementation of electronic and vibrational manybody theories.”  S. Hirata,
32nd Annual Combustion Research Meeting (2011),
“Breakthrough design and implementation of electronic and vibrational manybody theories.”  S. Hirata,
31st Annual Combustion Research Meeting (2010),
“Breakthrough design and implementation of electronic and vibrational manybody theories.”  S. Hirata,
2009 Condensed Phase and Interfacial Molecular Science Meeting,
“Breakthrough design and implementation of electronic and vibrational manybody theories.”  S. Hirata,
30th Annual Combustion Research Meeting (2009),
“Breakthrough design and implementation of electronic and vibrational manybody theories.”  S. Hirata,
2008 Condensed Phase and Interfacial Molecular Science Meeting,
“Breakthrough design and implementation of electronic and vibrational manybody theories.”  S. Hirata,
2007 Condensed Phase and Interfacial Molecular Science Meeting,
“Breakthrough design and implementation of electronic and vibrational manybody theories.”  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.”  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,
“UTChem: A program for ab initio quantum chemistry.”  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,
“NWChem: New functionality.”  M. Vala, J. Szczepanski, J. Banisaukas, and S. Hirata,
NASA Laboratory Astrophysics Workshop 2002,
“Dehydrogenated neutral PAH radicals as carriers of the DIBs? Spectroscopy of the fluorenelike C_{13}H_{9} radical.”  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,
“A highlevel approach to synthesis of highperformance codes for quantum chemistry.”
Miscellaneous

S. Hirata,
相対論的電子論 News, Vol.7 (July, 2017) [Relativistic ElectronicStructure Theory News (in Japanese)],
“Interview.” 
S. Hirata,
IMS (Institute for Molecular Science) Letters, (July, 2007) [an invited column in a news letter (in Japanese)],
“Postdoctoral Stint in the United States (アメリカでのポスドク修行).”