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Fast second-order many-body perturbation method for extended systems

Hirata, S. & Shimazaki, T., Aug 26 2009, In : Physical Review B - Condensed Matter and Materials Physics. 80, 8, 085118.

Research output: Contribution to journalArticle

Fermi resonance in CO2: A combined electronic coupled-cluster and vibrational configuration-interaction prediction

Rodriguez-Garcia, V., Hirata, S., Yagi, K., Hirao, K., Taketsugu, T., Schweigert, I. & Tasumi, M., Apr 8 2007, In : Journal of Chemical Physics. 126, 12, 124303.

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

Finite-basis-set optimized effective potential exchange-only method

Ivanov, S., Hirata, S. & Barlett, R. J., Jan 22 2002, In : Journal of Chemical Physics. 116, 4, p. 1269-1276 8 p.

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

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

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

First-principles calculations on anharmonic vibrational frequencies of polyethylene and polyacetylene in the approximation

Kȩeli, M., Hirata, S. & Yagi, K., Jul 21 2010, In : Journal of Chemical Physics. 133, 3, 034110.

Research output: Contribution to journalArticle

First-principles quantum calculations on the infrared spectrum and vibrational dynamics of the guanine-cytosine base pair

Yagi, K., Karasawa, H., Hirata, S. & Hirao, K., Jul 13 2009, In : ChemPhysChem. 10, 9-10, p. 1442-1444 3 p.

Research output: Contribution to journalArticle

First-principles theories for anharmonic lattice vibrations

Hirata, S., Kȩeli, M. & Yagi, K., Jul 21 2010, In : Journal of Chemical Physics. 133, 3, 034109.

Research output: Contribution to journalArticle

Franck-Condon factors based on anharmonic vibrational wave functions of polyatomic molecules

Rodriguez-Garcia, V., Yagi, K., Hirao, K., Iwata, S. & Hirata, S., Jul 14 2006, In : Journal of Chemical Physics. 125, 1, 014109.

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

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

Grid-based numerical Hartree-Fock solutions of polyatomic molecules

Shiozaki, T. & Hirata, S., Oct 26 2007, In : Physical Review A - Atomic, Molecular, and Optical Physics. 76, 4, 040503.

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

Higher-order equation-of-motion coupled-cluster methods for electron attachment

Kamiya, M. & Hirata, S., Apr 13 2007, In : Journal of Chemical Physics. 126, 13, 134112.

Research output: Contribution to journalArticle

Higher-order equation-of-motion coupled-cluster methods for ionization processes

Kamiya, M. & Hirata, S., Aug 28 2006, In : Journal of Chemical Physics. 125, 7, 074111.

Research output: Contribution to journalArticle

Higher-order explicitly correlated coupled-cluster methods

Shiozaki, T., Kamiya, M., Hirata, S. & Valeev, E. F., Feb 17 2009, In : Journal of Chemical Physics. 130, 5, 054101.

Research output: Contribution to journalArticle

Highly accurate treatment of electron correlation in polymers: Coupled-cluster and many-body perturbation theories

Hirata, S., Grabowski, I., Tobita, M. & Bartlett, R. J., Sep 21 2001, In : Chemical Physics Letters. 345, 5-6, p. 475-480 6 p.

Research output: Contribution to journalArticle

High-order coupled-cluster calculations through connected octuple excitations

Hirata, S. & Bartlett, R. J., Apr 28 2000, In : Chemical Physics Letters. 321, 3-4, p. 216-224 9 p.

Research output: Contribution to journalArticle

High-order determinantal equation-of-motion coupled-cluster calculations for electronic excited states

Hirata, S., Nooijen, M. & Bartlett, R. J., Aug 18 2000, In : Chemical Physics Letters. 326, 3-4, p. 255-262 8 p.

Research output: Contribution to journalArticle

High-order determinantal equation-of-motion coupled-cluster calculations for ionized and electron-attached states

Hirata, S., Nooijen, M. & Bartlett, R. J., Oct 6 2000, In : Chemical Physics Letters. 328, 4-6, p. 459-468 10 p.

Research output: Contribution to journalArticle

High-order electron-correlation methods with scalar relativistic and spin-orbit corrections

Hirata, S., Yanai, T., Harrison, R. J., Kamiya, M. & Fan, P. D., Jan 25 2007, In : Journal of Chemical Physics. 126, 2, 024104.

Research output: Contribution to journalArticle

Hybrid coupled-cluster and perturbation method for extended systems of one-dimensional periodicity

Ohnishi, Y. Y. & Hirata, S., Sep 7 2011, In : Journal of Chemical Physics. 135, 9, 094108.

Research output: Contribution to journalArticle

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

Improving the performance of direct coupled cluster analytical gradients algorithms

Perera, S. A., Rozyczko, P. B., Bartlett, R. J. & Hirata, S., Aug 10 2005, In : Molecular Physics. 103, 15-16, p. 2081-2083 3 p.

Research output: Contribution to journalArticle

Inelastic neutron scattering from trans-polyacetylene

Hirata, S., Torii, H., Furukawa, Y., Tasumi, M. & Tomkinson, J., Oct 18 1996, In : Chemical Physics Letters. 261, 3, p. 241-245 5 p.

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

Local electronic excitation mechanism for nanofabrication of polydiacetylene molecular wire

Asai, Y., Hirata, S. & Yamashita, K., Dec 1 2003, In : Journal of the Physical Society of Japan. 72, 12, p. 3286-3290 5 p.

Research output: Contribution to journalArticle

Logarithm second-order many-body perturbation method for extended systems

Ohnishi, Y. Y. & Hirata, S., Jul 21 2010, In : Journal of Chemical Physics. 133, 3, 034106.

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

Making more extensive use of the coupled-cluster wave function: From the standard energy expression to the energy expectation value

Meissner, L., Hirata, S. & Bartlett, R. J., Sep 1 2006, In : Theoretical Chemistry Accounts. 116, 4-5, p. 440-449 10 p.

Research output: Contribution to journalArticle

Many-body Green's-function calculations on the electronic excited states of extended systems

Hirata, S. & Bartlett, R. J., May 1 2000, In : Journal of Chemical Physics. 112, 17, p. 7339-7344 6 p.

Research output: Contribution to journalArticle

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

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

Multiresolution potential energy surfaces for vibrational state calculations

Yagi, K., Hirata, S. & Hirao, K., Sep 1 2007, In : Theoretical Chemistry Accounts. 118, 3, p. 681-691 11 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

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

NWChem: New functionality

Windus, T. L., Bylaska, E. J., Dupuis, M., Hirata, S., Pollack, L., Smith, D. M., Straatsma, T. P. & Aprà, E., Dec 1 2003, In : Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). 2660, p. 168-177 10 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

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

On the validity of the born-oppenheimer separation and the accuracy of diagonal corrections in anharmonic molecular vibrations

Hirata, S., Miller, E. B., Ohnishi, Y. Y. & Yagi, K., Nov 12 2009, In : Journal of Physical Chemistry A. 113, 45, p. 12461-12469 9 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