H
Hiroya Nakata
Researcher at Kyocera
Publications - 40
Citations - 1125
Hiroya Nakata is an academic researcher from Kyocera. The author has contributed to research in topics: Fragment molecular orbital & Density functional theory. The author has an hindex of 14, co-authored 38 publications receiving 655 citations. Previous affiliations of Hiroya Nakata include Japan Society for the Promotion of Science & Tokyo Institute of Technology.
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Journal ArticleDOI
Recent developments in the general atomic and molecular electronic structure system.
Giuseppe M. J. Barca,Colleen Bertoni,Laura Carrington,Dipayan Datta,Nuwan De Silva,J. Emiliano Deustua,Dmitri G. Fedorov,Jeffrey R. Gour,Anastasia O. Gunina,Emilie B. Guidez,Taylor Harville,Stephan Irle,Joe Ivanic,Karol Kowalski,Sarom S. Leang,Hui Li,Wei Li,Jesse J. Lutz,Ilias Magoulas,Joani Mato,Vladimir Mironov,Hiroya Nakata,Buu Q. Pham,Piotr Piecuch,David Poole,Spencer R. Pruitt,Alistair P. Rendell,Luke Roskop,Klaus Ruedenberg,Tosaporn Sattasathuchana,Michael W. Schmidt,Jun Shen,Lyudmila V. Slipchenko,Masha Sosonkina,Vaibhav Sundriyal,Ananta Tiwari,Jorge L. Galvez Vallejo,Bryce Westheimer,Marta Włoch,Peng Xu,Federico Zahariev,Mark S. Gordon +41 more
TL;DR: A discussion of many of the recently implemented features of GAMESS (General Atomic and Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library associated with GAMESS) is presented, which include fragmentation methods, hybrid MPI/OpenMP approaches to Hartree-Fock, and resolution of the identity second order perturbation theory.
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Large-Scale Quantum-Mechanical Molecular Dynamics Simulations Using Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method.
TL;DR: The fully analytic gradient is developed for density-functional tight-binding (DFTB) combined with the fragment molecular orbital (F MO) method (FMO-DFTB), and the gradient accuracy is demonstrated on water clusters and a polypeptide.
Journal ArticleDOI
Analytic second derivatives of the energy in the fragment molecular orbital method.
Hiroya Nakata,Takeshi Nagata,Dmitri G. Fedorov,Satoshi Yokojima,Kazuo Kitaura,Shinichiro Nakamura +5 more
TL;DR: A parallel program for the FMO Hessian with approximations in GAMESS is developed and used to calculate infrared (IR) spectra and Gibbs free energies and to locate the transition states in SN2 reactions.
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Importance of Three-Body Interactions in Molecular Dynamics Simulations of Water Demonstrated with the Fragment Molecular Orbital Method.
Spencer R. Pruitt,Hiroya Nakata,Takeshi Nagata,Maricris L. Mayes,Yuri Alexeev,Graham D. Fletcher,Dmitri G. Fedorov,Kazuo Kitaura,Mark S. Gordon +8 more
TL;DR: The importance of the three-body fully analytic gradient is illustrated through the failure of the two-body FMO method during molecular dynamics simulations of a small water cluster.
Journal ArticleDOI
Analytic Gradient for Density Functional Theory Based on the Fragment Molecular Orbital Method.
TL;DR: The equations for the response terms for the fragment molecular orbital (FMO) method interfaced with the density functional theory (DFT) gradient are derived and implemented and the FMO-DFT analytic gradient has improved accuracy for a variety of functionals, when compared to numerical gradients.