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So Hirata

University of Illinois at Urbana-Champaign



M. A. Salim and S. Hirata (2018): Embedded-fragment VB theory, (in preparation)
C. M. Johnson, A. E. Doran, S. Ten-no, and S. Hirata (2018): Monte Carlo explicitly correlated second-order many-body Green’s function theory, (in preparation)
M. A. Salim and S. Hirata (2018): Ab initio phase diagram of ice Ih, II, III, V, VI, and IX, (in preparation)


Cole M. Johnson, So Hirata, and Seiichiro Ten-no (2017): Explicit Correlation Factors, Chemical Physics Letters, Elsevier BV, Vol 683, pp247--252
S. Hirata, K. Gilliard, X. He, M. Keçeli, J. Li, M. A. Salim, O. Sode, and K. Yagi (2017): Ab Initio Ice, Dry Ice, and Liquid Water, Wiley, Chichester, Fragmentation: Toward Accurate Calculations on Complex Molecular Systems, pp245-295


Cole M. Johnson, Alexander E. Doran, Jinmei Zhang, Edward F. Valeev, and So Hirata (2016): Monte Carlo Explicitly Correlated Second-Order Many-Body Perturbation Theory, The Journal of Chemical Physics, AIP Publishing, Vol 145, Num 15, pp154115
Alexander E. Doran, and So Hirata (2016): Monte Carlo MP2 on Many Graphical Processing Units, Journal of Chemical Theory and Computation, American Chemical Society (ACS), Vol 12, Num 10, pp4821--4832
Michael A. Salim, Soohaeng Yoo Willow, and So Hirata (2016): Ice Ih Anomalies: Thermal Contraction, Anomalous Volume Isotope Effect, and Pressure-Induced Amorphization, The Journal of Chemical Physics, AIP Publishing, Vol 144, Num 20, pp204503
Soohaeng Yoo Willow, Xiao Cheng Zeng, Sotiris S. Xantheas, Kwang S. Kim, and So Hirata (2016): Why Is MP2-Water "Cooler" and "Denser" Than DFT-Water?, J. Phys. Chem. Lett., American Chemical Society (ACS), Vol 7, Num 4, pp680--684


Soohaeng Yoo Willow, Michael A. Salim, Kwang S. Kim, and So Hirata (2015): Ab Initio Molecular Dynamics of Liquid Water Using Embedded-Fragment Second-Order Many-Body Perturbation Theory Towards Its Accurate Property Prediction, Sci. Rep., Nature Publishing Group, Vol 5, pp14358


Soohaeng Yoo Willow, Matthew R. Hermes, Kwang S. Kim, and So Hirata (2013): Convergence Acceleration of Parallel Monte Carlo Second-Order Many-Body Perturbation Calculations Using Redundant Walkers, J. Chem. Theory Comput., American Chemical Society (ACS), Vol 9, Num 10, pp4396--4402


So Hirata (2017): Brueckner–Goldstone Quantum Monte Carlo, 2017 Blue Waters Annual Report, pp216-217


So Hirata (2016): Ice and Water, 2016 Blue Waters Annual Report, pp214-216


So Hirata (2015): Ice and Water, 2015 Blue Waters Annual Report, pp142-142
So Hirata: Ice and Water on Blue Waters
Blue Waters Symposium 2015, May 11, 2015

So Hirata: Ab Initio Solid-State Chemistry

The American Conference on Theoretical Chemistry; Telluride, Colorado, U.S.A., Jul 22, 2014

So Hirata: A Few Potentially Controversial Issues in Many-Body Theory

Low-scaling and Unconventional Electronic Structure Techniques Conference (LUEST) 2014; Telluride, Colorado, U.S.A., Jun 3, 2014

So Hirata: Predictive Computing of Advanced Materials and Ices

Blue Waters Symposium 2014, May 15, 2014

12 Illinois faculty awarded prestigious Blue Waters Professorships

Feb 4, 2014

Twelve University of Illinois faculty members from a range of fields have been selected as Blue Waters Professors, an honor that comes with substantial computing and data resources on the Blue Waters supercomputer at the university’s National Center for Supercomputing Applications (NCSA).


Work on Blue Waters Earns Illinois Professors Editor’s Choice Pick

Jun 8, 2016

The blazing fast processing speed of the Blue Waters supercomputer yielded frigid results and a hot honor for University of Illinois at Urbana-Champaign chemistry professor So Hirata. Selected by the National Center for Supercomputing Applications last year as a Blue Waters Professor, Hirata was able to take advantage of the computing time set aside for these distinguished researchers to explore a very cold topic: ice. And a resulting article was tapped as an “editor’s pick” by the Journal of Chemical Physics and featured on the journal’s website the week of May 30th.