So Hirata, Ph.D. - Publications

Affiliations: 
2001-2004 Pacific Northwest National Laboratory, USA 
 2004-2010 Chemistry University of Florida, Gainesville, Gainesville, FL, United States 
 2010- Chemistry University of Illinois, Urbana-Champaign, Urbana-Champaign, IL 
Area:
Theoretical and Computational Chemistry
Website:
http://www.chemistry.illinois.edu/faculty/So_Hirata.html

119 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Doran AE, Hirata S. Stochastic evaluation of fourth-order many-body perturbation energies. The Journal of Chemical Physics. 154: 134114. PMID 33832241 DOI: 10.1063/5.0047798  1
2020 Doran AE, Hirata S. Convergence acceleration of Monte Carlo many-body perturbation methods by direct sampling. The Journal of Chemical Physics. 153: 104112. PMID 32933294 DOI: 10.1063/5.0020583  1
2020 Doran AE, Hirata S. Convergence acceleration of Monte Carlo many-body perturbation methods by using many control variates. The Journal of Chemical Physics. 153: 094108. PMID 32891095 DOI: 10.1063/5.0020584  1
2019 Doran AE, Hirata S. Monte Carlo Second- and Third-Order Many-Body Green's Function Methods with Frequency-Dependent, Non-Diagonal Self-Energy. Journal of Chemical Theory and Computation. PMID 31580066 DOI: 10.1021/Acs.Jctc.9B00693  1
2018 Johnson CM, Doran AE, Ten-No SL, Hirata S. Monte Carlo explicitly correlated many-body Green's function theory. The Journal of Chemical Physics. 149: 174112. PMID 30409017 DOI: 10.1063/1.5054610  1
2018 Faucheaux JA, Nooijen M, Hirata S. Similarity-transformed equation-of-motion vibrational coupled-cluster theory. The Journal of Chemical Physics. 148: 054104. PMID 29421891 DOI: 10.1063/1.5004151  1
2017 Hirata S, Doran AE, Knowles PJ, Ortiz JV. One-particle many-body Green's function theory: Algebraic recursive definitions, linked-diagram theorem, irreducible-diagram theorem, and general-order algorithms. The Journal of Chemical Physics. 147: 044108. PMID 28764347 DOI: 10.1063/1.4994837  1
2017 Grüneis A, Hirata S, Ohnishi YY, Ten-No S. Perspective: Explicitly correlated electronic structure theory for complex systems. The Journal of Chemical Physics. 146: 080901. PMID 28249448 DOI: 10.1063/1.4976974  0.52
2016 Johnson CM, Doran AE, Zhang J, Valeev EF, Hirata S. Monte Carlo explicitly correlated second-order many-body perturbation theory. The Journal of Chemical Physics. 145: 154115. PMID 27782476 DOI: 10.1063/1.4964854  1
2016 Doran AE, Hirata S. Monte Carlo MP2 on Many GPUs. Journal of Chemical Theory and Computation. PMID 27603089 DOI: 10.1021/Acs.Jctc.6B00588  1
2016 Salim MA, Willow SY, Hirata S. Ice Ih anomalies: Thermal contraction, anomalous volume isotope effect, and pressure-induced amorphization. The Journal of Chemical Physics. 144: 204503. PMID 27250312 DOI: 10.1063/1.4951687  1
2016 Willow SY, Zeng XC, Xantheas SS, Kim KS, Hirata S. Why is MP2-Water 'Cooler' and 'Denser' than DFT-Water? The Journal of Physical Chemistry Letters. PMID 26821830 DOI: 10.1021/Acs.Jpclett.5B02430  1
2015 Hirata S, Hermes MR, Simons J, Ortiz JV. General-Order Many-Body Green's Function Method. Journal of Chemical Theory and Computation. 11: 1595-606. PMID 26574369 DOI: 10.1021/Acs.Jctc.5B00005  1
2015 Li J, Sode O, Hirata S. Second-Order Many-Body Perturbation Study on Thermal Expansion of Solid Carbon Dioxide. Journal of Chemical Theory and Computation. 11: 224-9. PMID 26574220 DOI: 10.1021/Ct500983K  1
2015 Li J, Sode O, Voth GA, Hirata S. A solid-solid phase transition in carbon dioxide at high pressures and intermediate temperatures. Nature Communications. 6: 8907. PMID 26542341 DOI: 10.1038/Ncomms9907  1
2015 Faucheaux JA, Hirata S. Higher-order diagrammatic vibrational coupled-cluster theory. The Journal of Chemical Physics. 143: 134105. PMID 26450290 DOI: 10.1063/1.4931472  1
2015 Hermes MR, Hirata S. Erratum: "Stochastic algorithm for size-extensive vibrational self-consistent field methods on fully anharmonic potential energy surfaces" [J. Chem. Phys. 141, 244111 (2014)]. The Journal of Chemical Physics. 143: 129904. PMID 26429048 DOI: 10.1063/1.4932102  1
2015 Hermes MR, Hirata S. Erratum: "Stochastic many-body perturbation theory for anharmonic molecular vibrations" [J. Chem. Phys. 141, 084105 (2014)]. The Journal of Chemical Physics. 143: 129903. PMID 26429047 DOI: 10.1063/1.4932101  1
2015 Willow SY, Salim MA, Kim KS, Hirata S. Ab initio molecular dynamics of liquid water using embedded-fragment second-order many-body perturbation theory towards its accurate property prediction. Scientific Reports. 5: 14358. PMID 26400690 DOI: 10.1038/Srep14358  1
2015 Yamada T, Hirata S. Singlet and triplet instability theorems. The Journal of Chemical Physics. 143: 114112. PMID 26395692 DOI: 10.1063/1.4929354  1
2015 Hermes MR, Hirata S. Finite-temperature coupled-cluster, many-body perturbation, and restricted and unrestricted Hartree-Fock study on one-dimensional solids: Luttinger liquids, Peierls transitions, and spin- and charge-density waves. The Journal of Chemical Physics. 143: 102818. PMID 26374011 DOI: 10.1063/1.4930024  1
2015 Hermes MAR, Hirata S. Diagrammatic theories of anharmonic molecular vibrations International Reviews in Physical Chemistry. 34: 71-97. DOI: 10.1080/0144235X.2014.1001220  1
2015 Li J, Sode O, Hirata S. Second-order many-body perturbation study on thermal expansion of solid carbon dioxide Journal of Chemical Theory and Computation. 11: 224-229. DOI: 10.1021/ct500983k  1
2015 Hirata S, Hermes MR, Simons J, Ortiz JV. General-order many-body greens function method Journal of Chemical Theory and Computation. 11: 1595-1606. DOI: 10.1021/acs.jctc.5b00005  1
2014 Willow SY, Zhang J, Valeev EF, Hirata S. Communication: stochastic evaluation of explicitly correlated second-order many-body perturbation energy. The Journal of Chemical Physics. 140: 031101. PMID 25669355 DOI: 10.1063/1.4862255  1
2014 Hermes MR, Hirata S. Stochastic algorithm for size-extensive vibrational self-consistent field methods on fully anharmonic potential energy surfaces. The Journal of Chemical Physics. 141: 244111. PMID 25554137 DOI: 10.1063/1.4904220  1
2014 Hirata S, Hermes MR. Normal-ordered second-quantized Hamiltonian for molecular vibrations. The Journal of Chemical Physics. 141: 184111. PMID 25399136 DOI: 10.1063/1.4901061  1
2014 Hermes MR, Hirata S. Stochastic many-body perturbation theory for anharmonic molecular vibrations. The Journal of Chemical Physics. 141: 084105. PMID 25173003 DOI: 10.1063/1.4892614  1
2014 Hirata S, Sode O, Keçeli M, Yagi K, Li J. Response to "Comment on 'Fermi resonance in solid CO2 under pressure'" [J. Chem. Phys. 140, 177101 (2014)]. The Journal of Chemical Physics. 140: 177102. PMID 24811670 DOI: 10.1063/1.4873692  1
2014 Gilliard K, Sode O, Hirata S. Second-order many-body perturbation and coupled-cluster singles and doubles study of ice VIII. The Journal of Chemical Physics. 140: 174507. PMID 24811646 DOI: 10.1063/1.4873919  1
2014 Hirata S, Gilliard K, He X, Li J, Sode O. Ab initio molecular crystal structures, spectra, and phase diagrams. Accounts of Chemical Research. 47: 2721-30. PMID 24754304 DOI: 10.1021/Ar500041M  1
2014 He X, Ryu S, Hirata S. Finite-temperature second-order many-body perturbation and Hartree-Fock theories for one-dimensional solids: an application to Peierls and charge-density-wave transitions in conjugated polymers. The Journal of Chemical Physics. 140: 024702. PMID 24437897 DOI: 10.1063/1.4859257  1
2014 Willow SY, Hirata S. Stochastic, real-space, imaginary-time evaluation of third-order Feynman-Goldstone diagrams. The Journal of Chemical Physics. 140: 024111. PMID 24437869 DOI: 10.1063/1.4861561  1
2014 Hirata S, He X, Hermes MR, Willow SY. Second-order many-body perturbation theory: an eternal frontier. The Journal of Physical Chemistry. A. 118: 655-72. PMID 24328153 DOI: 10.1021/Jp410587B  1
2014 Willow SY, Kim KS, Hirata S. Brueckner-Goldstone quantum Monte Carlo for correlation energies and quasiparticle energy bands of one-dimensional solids Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/Physrevb.90.201110  1
2014 Kou Z, Hirata S. Finite-temperature full configuration interaction Theoretical Chemistry Accounts. 133: 1-9. DOI: 10.1007/S00214-014-1487-4  1
2014 Hirata S, Grabowski I. On the mutual exclusion of variationality and size consistency Theoretical Chemistry Accounts. 133: 1-9. DOI: 10.1007/S00214-013-1440-Y  1
2013 Willow SY, Hermes MR, Kim KS, Hirata S. Convergence Acceleration of Parallel Monte Carlo Second-Order Many-Body Perturbation Calculations Using Redundant Walkers. Journal of Chemical Theory and Computation. 9: 4396-402. PMID 26589156 DOI: 10.1021/Ct400557Z  1
2013 Yamada T, Brewster RP, Hirata S. Asymptotic expansion of two-electron integrals and its application to Coulomb and exchange lattice sums in metallic, semimetallic, and nonmetallic crystals. The Journal of Chemical Physics. 139: 184107. PMID 24320254 DOI: 10.1063/1.4828796  1
2013 Li J, Sode O, Voth GA, Hirata S. A solid-solid phase transition in carbon dioxide at high pressures and intermediate temperatures. Nature Communications. 4: 2647. PMID 24145659 DOI: 10.1038/Ncomms3647  1
2013 Hermes MR, Hirata S. Second-order many-body perturbation expansions of vibrational Dyson self-energies. The Journal of Chemical Physics. 139: 034111. PMID 23883014 DOI: 10.1063/1.4813123  1
2013 Hirata S, He X. On the Kohn-Luttinger conundrum. The Journal of Chemical Physics. 138: 204112. PMID 23742459 DOI: 10.1063/1.4807496  1
2013 Willow SY, Kim KS, Hirata S. Stochastic evaluation of second-order Dyson self-energies. The Journal of Chemical Physics. 138: 164111. PMID 23635115 DOI: 10.1063/1.4801862  1
2013 Hermes MR, Hirata S. First-order Dyson coordinates and geometry. The Journal of Physical Chemistry. A. 117: 7179-89. PMID 23577671 DOI: 10.1021/Jp4008834  1
2013 Sode O, Keçeli M, Yagi K, Hirata S. Fermi resonance in solid CO2 under pressure. The Journal of Chemical Physics. 138: 074501. PMID 23445018 DOI: 10.1063/1.4790537  1
2012 He X, Sode O, Xantheas SS, Hirata S. Second-order many-body perturbation study of ice Ih. The Journal of Chemical Physics. 137: 204505. PMID 23206017 DOI: 10.1063/1.4767898  1
2012 Willow SY, Kim KS, Hirata S. Stochastic evaluation of second-order many-body perturbation energies. The Journal of Chemical Physics. 137: 204122. PMID 23205996 DOI: 10.1063/1.4768697  1
2012 Yagi K, Keçeli M, Hirata S. Optimized coordinates for anharmonic vibrational structure theories. The Journal of Chemical Physics. 137: 204118. PMID 23205992 DOI: 10.1063/1.4767776  1
2012 Rajendran A, Tsuchiya T, Hirata S, Iordanov TD. Predicting properties of organic optoelectronic materials: asymptotically corrected density functional study. The Journal of Physical Chemistry. A. 116: 12153-62. PMID 23157673 DOI: 10.1021/Jp3084315  1
2012 Sode O, Hirata S. Embedded fragmentation of vibrational energies. The Journal of Chemical Physics. 137: 174104. PMID 23145714 DOI: 10.1063/1.4762560  1
2012 Hermes MR, Keçeli M, Hirata S. Size-extensive vibrational self-consistent field methods with anharmonic geometry corrections. The Journal of Chemical Physics. 136: 234109. PMID 22779583 DOI: 10.1063/1.4729602  1
2012 Beran GJ, Hirata S. Fragment and localized orbital methods in electronic structure theory. Physical Chemistry Chemical Physics : Pccp. 14: 7559-61. PMID 22569407 DOI: 10.1039/C2Cp90072F  1
2012 Sode O, Hirata S. Second-order many-body perturbation study of solid hydrogen fluoride under pressure. Physical Chemistry Chemical Physics : Pccp. 14: 7765-79. PMID 22456828 DOI: 10.1039/C2Cp40236J  1
2012 Hirata S, Ohnishi YY. Thermodynamic limit of the energy density in a crystal. Physical Chemistry Chemical Physics : Pccp. 14: 7800-8. PMID 22418282 DOI: 10.1039/C2Cp23958B  1
2012 Patel DG, Feng F, Ohnishi YY, Abboud KA, Hirata S, Schanze KS, Reynolds JR. It takes more than an imine: the role of the central atom on the electron-accepting ability of benzotriazole and benzothiadiazole oligomers. Journal of the American Chemical Society. 134: 2599-612. PMID 22296041 DOI: 10.1021/Ja207978V  1
2012 Hirata S, Keçeli M, Ohnishi YY, Sode O, Yagi K. Extensivity of energy and electronic and vibrational structure methods for crystals. Annual Review of Physical Chemistry. 63: 131-53. PMID 22224701 DOI: 10.1146/Annurev-Physchem-032511-143718  1
2012 Thomas RD, Kashperka I, Vigren E, Geppert WD, Hamberg M, Larsson M, Af Ugglas M, Zhaunerchyk V, Indriolo N, Yagi K, Hirata S, McCall BJ. Dissociative recombination of vibrationally cold CH+ 3 and interstellar implications Astrophysical Journal. 758. DOI: 10.1088/0004-637X/758/1/55  1
2012 Ohnishi YY, Hirata S. Charge-consistent redefinition of Fock integrals Chemical Physics. 401: 152-156. DOI: 10.1016/J.Chemphys.2011.10.031  1
2012 Hirata S. Electronic structure theory: present and future challenges Theoretical Chemistry Accounts. 131: 1-4. DOI: 10.1007/S00214-011-1071-0  1
2011 Keçeli M, Hirata S. Size-extensive vibrational self-consistent field method. The Journal of Chemical Physics. 135: 134108. PMID 21992283 DOI: 10.1063/1.3644895  1
2011 Ohnishi YY, Hirata S. Hybrid coupled-cluster and perturbation method for extended systems of one-dimensional periodicity. The Journal of Chemical Physics. 135: 094108. PMID 21913754 DOI: 10.1063/1.3629843  1
2011 Hirata S. Thermodynamic limit and size-consistent design Theoretical Chemistry Accounts. 129: 727-746. DOI: 10.1007/S00214-011-0954-4  1
2011 Patel DGQ, Ohnishi YY, Yang Y, Eom SH, Farley RT, Graham KR, Xue J, Hirata S, Schanze KS, Reynolds JR. Conjugated polymers for pure UV light emission: Poly(meta-phenylenes) Journal of Polymer Science, Part B: Polymer Physics. 49: 557-565. DOI: 10.1002/Polb.22224  1
2010 Keçeli M, Hirata S, Yagi K. First-principles calculations on anharmonic vibrational frequencies of polyethylene and polyacetylene in the Gamma approximation. The Journal of Chemical Physics. 133: 034110. PMID 20649311 DOI: 10.1063/1.3462238  1
2010 Hirata S, Keçeli M, Yagi K. First-principles theories for anharmonic lattice vibrations. The Journal of Chemical Physics. 133: 034109. PMID 20649310 DOI: 10.1063/1.3462237  1
2010 Ohnishi YY, Hirata S. Logarithm second-order many-body perturbation method for extended systems. The Journal of Chemical Physics. 133: 034106. PMID 20649307 DOI: 10.1063/1.3455717  1
2010 Sode O, Hirata S. Second-order many-body perturbation study of solid hydrogen fluoride. The Journal of Physical Chemistry. A. 114: 8873-7. PMID 20593764 DOI: 10.1021/Jp102721J  1
2010 Shiozaki T, Hirata S. Communications: Explicitly correlated second-order Møller-Plesset perturbation method for extended systems. The Journal of Chemical Physics. 132: 151101. PMID 20423161 DOI: 10.1063/1.3396079  1
2010 Keçeli M, Hirata S. Fast coupled-cluster singles and doubles for extended systems: Application to the anharmonic vibrational frequencies of polyethylene in the Γ approximation Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.115107  1
2010 Grabowski I, Lotrich V, Hirata S. Ab initio DFT - The seamless connection between WFT and DFT Molecular Physics. 108: 3313-3322. DOI: 10.1080/00268976.2010.523441  1
2010 Hirata S. Bridging quantum chemistry and solid-state physics Molecular Physics. 108: 3113-3124. DOI: 10.1080/00268976.2010.516278  1
2009 Hirata S. Quantum chemistry of macromolecules and solids. Physical Chemistry Chemical Physics : Pccp. 11: 8397-412. PMID 19774268 DOI: 10.1039/B905812P  1
2009 Shiozaki T, Valeev EF, Hirata S. Explicitly correlated combined coupled-cluster and perturbation methods. The Journal of Chemical Physics. 131: 044118. PMID 19655848 DOI: 10.1063/1.3193463  1
2009 Hirata S, Miller EB, Ohnishi YY, Yagi K. On the validity of the Born-Oppenheimer separation and the accuracy of diagonal corrections in anharmonic molecular vibrations. The Journal of Physical Chemistry. A. 113: 12461-9. PMID 19534498 DOI: 10.1021/Jp903375D  1
2009 Yagi K, Karasawa H, Hirata S, Hirao K. First-principles quantum calculations on the infrared spectrum and vibrational dynamics of the guanine-cytosine base pair. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 10: 1442-4. PMID 19421975 DOI: 10.1002/Cphc.200900234  1
2009 Shiozaki T, Kamiya M, Hirata S, Valeev EF. Higher-order explicitly correlated coupled-cluster methods. The Journal of Chemical Physics. 130: 054101. PMID 19206952 DOI: 10.1063/1.3068302  1
2009 Hirata S, Shimazaki T. Fast second-order many-body perturbation method for extended systems Physical Review B - Condensed Matter and Materials Physics. 80. DOI: 10.1103/Physrevb.80.085118  1
2009 Keceli M, Shiozaki T, Yagi K, Hirata S. Anharmonic vibrational frequencies and vibrationally-averaged structures of key species in hydrocarbon combustion: HCO+, HCO, HNO, HOO, HOO-, CH3+, and CH3 Molecular Physics. 107: 1283-1301. DOI: 10.1080/00268970902889626  1
2009 Shiozaki T, Valeev EF, Hirata S. Chapter 6 Explicitly Correlated Coupled-Cluster Methods Annual Reports in Computational Chemistry. 5: 131-148. DOI: 10.1016/S1574-1400(09)00506-4  1
2009 Shimazaki T, Hirata S. On the brillouin-zone integrations in second-order many-body perturbation calculations for extended systems of one-dimensional periodicity International Journal of Quantum Chemistry. 109: 2953-2959. DOI: 10.1002/Qua.22176  1
2008 Hirata S. Fast electron-correlation methods for molecular crystals: an application to the alpha, beta(1), and beta(2) modifications of solid formic acid. The Journal of Chemical Physics. 129: 204104. PMID 19045849 DOI: 10.1063/1.3021077  1
2008 Shiozaki T, Kamiya M, Hirata S, Valeev EF. Explicitly correlated coupled-cluster singles and doubles method based on complete diagrammatic equations. The Journal of Chemical Physics. 129: 071101. PMID 19044752 DOI: 10.1063/1.2967181  1
2008 Hirata S, Yagi K, Perera SA, Yamazaki S, Hirao K. Anharmonic vibrational frequencies and vibrationally averaged structures and nuclear magnetic resonance parameters of FHF-. The Journal of Chemical Physics. 128: 214305. PMID 18537420 DOI: 10.1063/1.2933284  1
2008 Shiozaki T, Kamiya M, Hirata S, Valeev EF. Equations of explicitly-correlated coupled-cluster methods. Physical Chemistry Chemical Physics : Pccp. 10: 3358-70. PMID 18535718 DOI: 10.1039/B803704N  1
2008 Yagi K, Hirata S, Hirao K. Vibrational quasi-degenerate perturbation theory: applications to fermi resonance in CO2, H2CO, and C6H6. Physical Chemistry Chemical Physics : Pccp. 10: 1781-8. PMID 18350183 DOI: 10.1039/B719093J  1
2008 Kamiya M, Hirata S, Valiev M. Fast electron correlation methods for molecular clusters without basis set superposition errors. The Journal of Chemical Physics. 128: 074103. PMID 18298136 DOI: 10.1063/1.2828517  1
2008 Hirata S, Yagi K. Predictive electronic and vibrational many-body methods for molecules and macromolecules Chemical Physics Letters. 464: 123-134. DOI: 10.1016/J.Cplett.2008.07.087  1
2007 Fan PD, Kamiya M, Hirata S. Active-Space Equation-of-Motion Coupled-Cluster Methods through Quadruples for Excited, Ionized, and Electron-Attached States. Journal of Chemical Theory and Computation. 3: 1036-46. PMID 26627422 DOI: 10.1021/Ct600270C  1
2007 Yagi K, Hirata S, Hirao K. Efficient configuration selection scheme for vibrational second-order perturbation theory. The Journal of Chemical Physics. 127: 034111. PMID 17655435 DOI: 10.1063/1.2748774  1
2007 Shiozaki T, Hirao K, Hirata S. Second- and third-order triples and quadruples corrections to coupled-cluster singles and doubles in the ground and excited states. The Journal of Chemical Physics. 126: 244106. PMID 17614536 DOI: 10.1063/1.2741262  1
2007 Kamiya M, Hirata S. Higher-order equation-of-motion coupled-cluster methods for electron attachment. The Journal of Chemical Physics. 126: 134112. PMID 17430021 DOI: 10.1063/1.2715575  1
2007 Rodriguez-Garcia V, Hirata S, Yagi K, Hirao K, Taketsugu T, Schweigert I, Tasumi M. Fermi resonance in CO2: a combined electronic coupled-cluster and vibrational configuration-interaction prediction. The Journal of Chemical Physics. 126: 124303. PMID 17411119 DOI: 10.1063/1.2710256  1
2007 Hirata S, Yanai T, Harrison RJ, Kamiya M, Fan PD. High-order electron-correlation methods with scalar relativistic and spin-orbit corrections. The Journal of Chemical Physics. 126: 024104. PMID 17228940 DOI: 10.1063/1.2423005  1
2007 Shiozaki T, Hirata S. Grid-based numerical Hartree-Fock solutions of polyatomic molecules Physical Review a - Atomic, Molecular, and Optical Physics. 76. DOI: 10.1103/Physreva.76.040503  1
2007 Yagi K, Hirata S, Hirao K. Multiresolution potential energy surfaces for vibrational state calculations Theoretical Chemistry Accounts. 118: 681-691. DOI: 10.1007/S00214-007-0363-X  1
2006 Kamiya M, Hirata S. Higher-order equation-of-motion coupled-cluster methods for ionization processes. The Journal of Chemical Physics. 125: 074111. PMID 16942326 DOI: 10.1063/1.2244570  1
2006 Shao Y, Molnar LF, Jung Y, Kussmann J, Ochsenfeld C, Brown ST, Gilbert AT, Slipchenko LV, Levchenko SV, O'Neill DP, DiStasio RA, Lochan RC, Wang T, Beran GJ, Besley NA, ... ... Hirata S, et al. Advances in methods and algorithms in a modern quantum chemistry program package. Physical Chemistry Chemical Physics : Pccp. 8: 3172-91. PMID 16902710 DOI: 10.1039/B517914A  1
2006 Rodriguez-Garcia V, Yagi K, Hirao K, Iwata S, Hirata S. Franck-Condon factors based on anharmonic vibrational wave functions of polyatomic molecules. The Journal of Chemical Physics. 125: 014109. PMID 16863289 DOI: 10.1063/1.2209676  1
2006 Fan PD, Hirata S. Active-space coupled-cluster methods through connected quadruple excitations. The Journal of Chemical Physics. 124: 104108. PMID 16542069 DOI: 10.1063/1.2178797  1
2006 Shigeta Y, Hirao K, Hirata S. Exact-exchange time-dependent density-functional theory with the frequency-dependent kernel Physical Review a - Atomic, Molecular, and Optical Physics. 73. DOI: 10.1103/Physreva.73.010502  1
2006 Hirata S. Automated symbolic algebra for quantum chemistry Journal of Physics: Conference Series. 46: 249-253. DOI: 10.1088/1742-6596/46/1/036  1
2006 Meissner L, Hirata S, Bartlett RJ. Making more extensive use of the coupled-cluster wave function: From the standard energy expression to the energy expectation value Theoretical Chemistry Accounts. 116: 440-449. DOI: 10.1007/S00214-006-0096-2  1
2006 Hirata S. Symbolic algebra in quantum chemistry Theoretical Chemistry Accounts. 116: 2-17. DOI: 10.1007/S00214-005-0029-5  1
2006 Piecuch P, Hirata S, Kowalski K, Fan PD, Windus TL. Automated derivation and parallel computer implementation of renormalized and active-space coupled-cluster methods International Journal of Quantum Chemistry. 106: 79-97. DOI: 10.1002/Qua.20753  1
2005 Wang H, Szczepanski J, Hirata S, Vala M. Vibrational and electronic absorption spectroscopy of dibenzo[b,def]chrysene and its ions. The Journal of Physical Chemistry. A. 109: 9737-46. PMID 16833287 DOI: 10.1021/Jp0527960  1
2005 Kowalski K, Hirata S, W?och M, Piecuch P, Windus TL. Active-space coupled-cluster study of electronic states of Be3. The Journal of Chemical Physics. 123: 074319. PMID 16229582 DOI: 10.1063/1.2001656  1
2005 Hirata S. Time-dependent density-functional theory based on optimized effective potentials for van der Waals forces. The Journal of Chemical Physics. 123: 26101. PMID 16050772 DOI: 10.1063/1.1949196  1
2005 Hirata S. Third- and fourth-order perturbation corrections to excitation energies from configuration interaction singles. The Journal of Chemical Physics. 122: 094105. PMID 15836110 DOI: 10.1063/1.1855883  1
2005 Bartlett RJ, Grabowski I, Hirata S, Ivanov S. The exchange-correlation potential in ab initio density functional theory. The Journal of Chemical Physics. 122: 34104. PMID 15740189 DOI: 10.1063/1.1809605  1
2005 Baumgartner G, Auer A, Bernholdt DE, Bibireata A, Choppella V, Cociorva D, Gao X, Harrison RJ, Hirata S, Krishnamoorthy S, Krishnan S, Lam CC, Lu Q, Nooijen M, Pitzer RM, et al. Synthesis of high-performance parallel programs for a class of Ab Initio quantum chemistry models Proceedings of the Ieee. 93: 276-291. DOI: 10.1109/JPROC.2004.840311  1
2005 Perera SA, Rozyczko PB, Bartlett RJ, Hirata S. Improving the performance of direct coupled cluster analytical gradients algorithms Molecular Physics. 103: 2081-2083. DOI: 10.1080/00268970500137303  1
2005 Hirata S, Valiev M, Dupuis M, Xantheas SS, Sugiki S, Sekino H. Fast electron correlation methods for molecular clusters in the ground and excited states Molecular Physics. 103: 2255-2265. DOI: 10.1080/00268970500083788  1
2005 Hartono A, Sibiryakov A, Nooijen M, Baumgartner G, Bernholdt DE, Hirata S, Lam CC, Pitzer RM, Ramanujam J, Sadayappan P. Automated operation minimization of tensor contraction expressions in electronic structure calculations Lecture Notes in Computer Science. 3514: 155-164.  1
2004 Hirata S, Fan PD, Auer AA, Nooijen M, Piecuch P. Combined coupled-cluster and many-body perturbation theories. The Journal of Chemical Physics. 121: 12197-207. PMID 15606238 DOI: 10.1063/1.1814932  1
2004 Hirata S, Yanai T, de Jong WA, Nakajima T, Hirao K. Third-order Douglas-Kroll relativistic coupled-cluster theory through connected single, double, triple, and quadruple substitutions: applications to diatomic and triatomic hydrides. The Journal of Chemical Physics. 120: 3297-310. PMID 15268484 DOI: 10.1063/1.1639361  1
2004 Hirata S, Podeszwa R, Tobita M, Bartlett RJ. Coupled-cluster singles and doubles for extended systems. The Journal of Chemical Physics. 120: 2581-92. PMID 15268402 DOI: 10.1063/1.1637577  1
2003 Hirata S, Zhan CG, Aprà E, Windus TL, Dixon DA. A New, Self-Contained Asymptotic Correction Scheme to Exchange-Correlation Potentials for Time-Dependent Density Functional Theory Journal of Physical Chemistry A. 107: 10154-10158. DOI: 10.1021/Jp035667X  1
1998 Hirata S, Iwata S. Analytical energy gradients in second-order Møller-Plesset perturbation theory for extended systems Journal of Chemical Physics. 109: 4147-4155. DOI: 10.1063/1.477020  1
1996 Hirata S, Torii H, Furukawa Y, Tasumi M, Tomkinson J. Inelastic neutron scattering from trans-polyacetylene Chemical Physics Letters. 261: 241-245. DOI: 10.1016/0009-2614(96)00968-2  1
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