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2020

Finite-temperature many-body perturbation theory in the canonical ensemble

Jha, P. K. & Hirata, S., Feb 2020, In : Physical Review E. 101, 2, 022106.

Research output: Contribution to journalArticle

Grid-based diffusion Monte Carlo for fermions without the fixed-node approximation

Kunitsa, A. A. & Hirata, S., Jan 27 2020, In : Physical Review E. 101, 1, 013311.

Research output: Contribution to journalArticle

2019

Sparse low rank approximation of potential energy surfaces with applications in estimation of anharmonic zero point energies and frequencies

Rai, P., Sargsyan, K., Najm, H. & Hirata, S., Aug 15 2019, In : Journal of Mathematical Chemistry. 57, 7, p. 1732-1754 23 p.

Research output: Contribution to journalArticle

2018

Monte Carlo explicitly correlated many-body Green's function theory

Johnson, C. M., Doran, A. E., Ten-No, S. L. & Hirata, S., Nov 7 2018, In : Journal of Chemical Physics. 149, 17, 174112.

Research output: Contribution to journalArticle

RAQET: Large-scale two-component relativistic quantum chemistry program package

Hayami, M., Seino, J., Nakajima, Y., Nakano, M., Ikabata, Y., Yoshikawa, T., Oyama, T., Hiraga, K., Hirata, S. & Nakai, H., Oct 15 2018, In : Journal of Computational Chemistry. 39, 27, p. 2333-2344 12 p.

Research output: Contribution to journalArticle

Similarity-transformed equation-of-motion vibrational coupled-cluster theory

Faucheaux, J. A., Nooijen, M. & Hirata, S., Feb 7 2018, In : Journal of Chemical Physics. 148, 5, 054104.

Research output: Contribution to journalArticle

2017

Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions

Nakano, M., Yoshikawa, T., Hirata, S., Seino, J. & Nakai, H., Nov 5 2017, In : Journal of Computational Chemistry. 38, 29, p. 2520-2527 8 p.

Research output: Contribution to journalArticle

Explicit correlation factors

Johnson, C. M., Hirata, S. & Ten-no, S., Sep 1 2017, In : Chemical Physics Letters. 683, p. 247-252 6 p.

Research output: Contribution to journalArticle

Low-rank canonical-tensor decomposition of potential energy surfaces: application to grid-based diagrammatic vibrational Green’s function theory

Rai, P., Sargsyan, K., Najm, H., Hermes, M. R. & Hirata, S., Sep 17 2017, In : Molecular Physics. 115, 17-18, p. 2120-2134 15 p.

Research output: Contribution to journalArticle

Numerical solution of the Sinanoǧlu equation using a multicentre radial-angular grid

Hirata, S., Shiozaki, T., Johnson, C. M. & Talman, J. D., Mar 4 2017, In : Molecular Physics. 115, 5, p. 510-525 16 p.

Research output: Contribution to journalArticle

2016

Ice Ih anomalies: Thermal contraction, anomalous volume isotope effect, and pressure-induced amorphization

Salim, M. A., Willow, S. Y. & Hirata, S., May 28 2016, In : Journal of Chemical Physics. 144, 20, 204503.

Research output: Contribution to journalArticle

Monte Carlo explicitly correlated second-order many-body perturbation theory

Johnson, C. M., Doran, A. E., Zhang, J., Valeev, E. F. & Hirata, S., Oct 21 2016, In : Journal of Chemical Physics. 145, 15, 154115.

Research output: Contribution to journalArticle

Monte Carlo MP2 on Many Graphical Processing Units

Doran, A. E. & Hirata, S., Oct 11 2016, In : Journal of Chemical Theory and Computation. 12, 10, p. 4821-4832 12 p.

Research output: Contribution to journalArticle

Why Is MP2-Water ''Cooler'' and ''Denser'' than DFT-Water?

Willow, S. Y., Zeng, X. C., Xantheas, S. S., Kim, K. S. & Hirata, S., Feb 18 2016, In : Journal of Physical Chemistry Letters. 7, 4, p. 680-684 5 p.

Research output: Contribution to journalArticle

2015

Ab initio molecular dynamics of liquid water using embedded-fragment second-order many-body perturbation theory towards its accurate property prediction

Willow, S. Y., Salim, M. A., Kim, K. S. & Hirata, S., Sep 24 2015, In : Scientific reports. 5, 14358.

Research output: Contribution to journalArticle

Diagrammatic theories of anharmonic molecular vibrations

Hermes, M. A. R. & Hirata, S., Jan 1 2015, In : International Reviews in Physical Chemistry. 34, 1, p. 71-97 27 p.

Research output: Contribution to journalArticle

General-order many-body greens function method

Hirata, S., Hermes, M. R., Simons, J. & Ortiz, J. V., Apr 14 2015, In : Journal of Chemical Theory and Computation. 11, 4, p. 1595-1606 12 p.

Research output: Contribution to journalArticle

Higher-order diagrammatic vibrational coupled-cluster theory

Faucheaux, J. A. & Hirata, S., Oct 7 2015, In : Journal of Chemical Physics. 143, 13, 134105.

Research output: Contribution to journalArticle

Second-order many-body perturbation study on thermal expansion of solid carbon dioxide

Li, J., Sode, O. & Hirata, S., Jan 13 2015, In : Journal of Chemical Theory and Computation. 11, 1, p. 224-229 6 p.

Research output: Contribution to journalArticle

Singlet and triplet instability theorems

Yamada, T. & Hirata, S., Sep 21 2015, In : Journal of Chemical Physics. 143, 11, 114112.

Research output: Contribution to journalArticle

2014

Ab initio molecular crystal structures, spectra, and phase diagrams

Hirata, S., Gilliard, K., He, X., Li, J. & Sode, O., Sep 16 2014, In : Accounts of chemical research. 47, 9, p. 2721-2730 10 p.

Research output: Contribution to journalArticle

Communication: Stochastic evaluation of explicitly correlated second-order many-body perturbation energy

Willow, S. Y., Zhang, J., Valeev, E. F. & Hirata, S., 2014, In : Journal of Chemical Physics. 140, 3, 031101.

Research output: Contribution to journalArticle

Finite-temperature full configuration interaction

Kou, Z. & Hirata, S., Jan 1 2014, In : Theoretical Chemistry Accounts. 133, 6, p. 1-9 9 p.

Research output: Contribution to journalArticle

Normal-ordered second-quantized Hamiltonian for molecular vibrations

Hirata, S. & Hermes, M. R., Nov 14 2014, In : Journal of Chemical Physics. 141, 18, 184111.

Research output: Contribution to journalArticle

On the mutual exclusion of variationality and size consistency

Hirata, S. & Grabowski, I., Jan 23 2014, In : Theoretical Chemistry Accounts. 133, 3, p. 1-9 9 p.

Research output: Contribution to journalArticle

Second-order many-body perturbation and coupled-cluster singles and doubles study of ice VIII

Gilliard, K., Sode, O. & Hirata, S., May 7 2014, In : Journal of Chemical Physics. 140, 17, 174507.

Research output: Contribution to journalArticle

Second-order many-body perturbation theory: An eternal frontier

Hirata, S., He, X., Hermes, M. R. & Willow, S. Y., Jan 30 2014, In : Journal of Physical Chemistry A. 118, 4, p. 655-672 18 p.

Research output: Contribution to journalArticle

Stochastic, real-space, imaginary-time evaluation of third-order Feynman-Goldstone diagrams

Willow, S. Y. & Hirata, S., Jan 14 2014, In : Journal of Chemical Physics. 140, 2, 024111.

Research output: Contribution to journalArticle

Stochastic many-body perturbation theory for anharmonic molecular vibrations

Hermes, M. R. & Hirata, S., Aug 28 2014, In : Journal of Chemical Physics. 141, 8, 084105.

Research output: Contribution to journalArticle

2013

A solid-solid phase transition in carbon dioxide at high pressures and intermediate temperatures

Li, J., Sode, O., Voth, G. A. & Hirata, S., Jan 1 2013, In : Nature communications. 4, 2647.

Research output: Contribution to journalArticle

Convergence acceleration of parallel monte carlo second-order many-body perturbation calculations using redundant walkers

Willow, S. Y., Hermes, M. R., Kim, K. S. & Hirata, S., Oct 8 2013, In : Journal of Chemical Theory and Computation. 9, 10, p. 4396-4402 7 p.

Research output: Contribution to journalArticle

Fermi resonance in solid CO2 under pressure

Sode, O., Keçeli, M., Yagi, K. & Hirata, S., Feb 21 2013, In : Journal of Chemical Physics. 138, 7, 074501.

Research output: Contribution to journalArticle

First-order dyson coordinates and geometry

Hermes, M. R. & Hirata, S., Aug 15 2013, In : Journal of Physical Chemistry A. 117, 32, p. 7179-7189 11 p.

Research output: Contribution to journalArticle

On the Kohn-Luttinger conundrum

Hirata, S. & He, X., Jul 1 2013, In : Journal of Chemical Physics. 138, 20, 204112.

Research output: Contribution to journalArticle

Second-order many-body perturbation expansions of vibrational Dyson self-energies

Hermes, M. R. & Hirata, S., Nov 19 2013, In : Journal of Chemical Physics. 139, 3, 034111.

Research output: Contribution to journalArticle

Stochastic evaluation of second-order Dyson self-energies

Willow, S. Y., Kim, K. S. & Hirata, S., Apr 28 2013, In : Journal of Chemical Physics. 138, 16, 164111.

Research output: Contribution to journalArticle

2012

Charge-consistent redefinition of Fock integrals

Ohnishi, Y. Y. & Hirata, S., Jun 5 2012, In : Chemical Physics. 401, p. 152-156 5 p.

Research output: Contribution to journalArticle

Dissociative recombination of vibrationally cold CH+3 and interstellar implications

Thomas, R. D., Kashperka, I., Vigren, E., Geppert, W. D., Hamberg, M., Larsson, M., Af Ugglas, M., Zhaunerchyk, V., Indriolo, N., Yagi, K., Hirata, S. & McCall, B. J., Oct 10 2012, In : Astrophysical Journal. 758, 1, 55.

Research output: Contribution to journalArticle

Electronic structure theory: Present and future challenges

Hirata, S., Jan 1 2012, In : Theoretical Chemistry Accounts. 131, 1, 1071.

Research output: Contribution to journalArticle

Embedded fragmentation of vibrational energies

Sode, O. & Hirata, S., Nov 7 2012, In : Journal of Chemical Physics. 137, 17, 174104.

Research output: Contribution to journalArticle

It takes more than an imine: The role of the central atom on the electron-accepting ability of benzotriazole and benzothiadiazole oligomers

Patel, D. G., Feng, F., Ohnishi, Y. Y., Abboud, K. A., Hirata, S., Schanze, K. S. & Reynolds, J. R., Feb 8 2012, In : Journal of the American Chemical Society. 134, 5, p. 2599-2612 14 p.

Research output: Contribution to journalArticle

Optimized coordinates for anharmonic vibrational structure theories

Yagi, K., Keçeli, M. & Hirata, S., Nov 28 2012, In : Journal of Chemical Physics. 137, 20, 204118.

Research output: Contribution to journalArticle

Predicting properties of organic optoelectronic materials: Asymptotically corrected density functional study

Rajendran, A., Tsuchiya, T., Hirata, S. & Iordanov, T. D., Dec 13 2012, In : Journal of Physical Chemistry A. 116, 49, p. 12153-12162 10 p.

Research output: Contribution to journalArticle