Zobrazeno 1 - 10
of 64
pro vyhledávání: '"Toru Shiozaki"'
Autor:
Nicholas C. Rubin, Klaas Gunst, Alec White, Leon Freitag, Kyle Throssell, Garnet Kin-Lic Chan, Ryan Babbush, Toru Shiozaki
Publikováno v:
Quantum, Vol 5, p 568 (2021)
The fermionic quantum emulator (FQE) is a collection of protocols for emulating quantum dynamics of fermions efficiently taking advantage of common symmetries present in chemical, materials, and condensed-matter systems. The library is fully integrat
Externí odkaz:
https://doaj.org/article/3467d31f62f8456b803d8bd9b8c375b6
Autor:
Joshua J. Goings, Alec White, Joonho Lee, Christofer S. Tautermann, Matthias Degroote, Craig Gidney, Toru Shiozaki, Ryan Babbush, Nicholas C. Rubin
An accurate assessment of how quantum computers can be used for chemical simulation, especially their potential computational advantages, provides important context on how to deploy these future devices. To perform this assessment reliably, quantum r
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a071c42e3c6fe548fc5e386f3a7da067
http://arxiv.org/abs/2202.01244
http://arxiv.org/abs/2202.01244
Publikováno v:
The Journal of Chemical Physics. 158:054107
We present an algorithm for evaluating analytic nuclear energy gradients of the state-averaged density matrix renormalization group complete-active-space self-consistent field (SA-DMRG-CASSCF) theory, based on newly derived coupled-perturbed (CP) DMR
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::34e770b7618c059d1514d0513b7ed087
https://doi.org/10.1063/5.0130636
https://doi.org/10.1063/5.0130636
Autor:
Toru Shiozaki, Bess Vlaisavljevich
We report the accurate computational vibrational analysis of the Cr–Cr bond in dichromium complexes using second-order multireference complete active space methods (CASPT2), allowing direct comparison with experimental spectroscopic data both to fa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6113ecd1daea1a429373204de4877874
https://doi.org/10.26434/chemrxiv-2021-rk2lf
https://doi.org/10.26434/chemrxiv-2021-rk2lf
Publikováno v:
Journal of Chemical Theory and Computation. 15:4088-4098
We report the analytical nuclear gradient theory for complete active space second-order perturbation theory (CASPT2) with imaginary shift, which is commonly used to avoid divergence of the perturbation expression. Our formulation is based on the Lagr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::53d6893c3932fec98500795a1969ed50
https://doi.org/10.1021/acs.jctc.9b00368
https://doi.org/10.1021/acs.jctc.9b00368
Autor:
Goings, Joshua J., White, Alec, Joonho Lee, Tautermann, Christofer S., Degroote, Matthias, Gidney, Craig, Toru Shiozaki, Babbush, Ryan, Rubin, Nicholas C.
Publikováno v:
Proceedings of the National Academy of Sciences of the United States of America; 9/20/2022, Vol. 119 Issue 38, p1-10, 20p
Autor:
Weichman, Marissa L., Vlaisavljevich, Bess, DeVine, Jessalyn A., Shuman, Nicholas S., Ard, Shaun G., Toru Shiozaki, Neumark, Daniel M., Viggiano, Albert A.
Publikováno v:
Journal of Chemical Physics; 2017, Vol. 147 Issue 23, p1-8, 8p, 1 Diagram, 4 Charts, 3 Graphs
Autor:
Edward F. Valeev, Toru Shiozaki
We extend the tight distance-dependent estimator proposed by Hollman et al. [J. Chem. Phys. 142, 154106 (2015)] for the three-center Coulomb integrals over Gaussian atomic orbitals to handle the two-center case. We also propose minor modifications of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a336253eb651824955f37de886f42ae2
Multireference electron correlation methods describe static and dynamical electron correlation in a balanced way, and therefore, can yield accurate and predictive results even when single-reference methods or multiconfigurational self-consistent fiel
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1ae86730b64205ed21144fadcee45de9
http://arxiv.org/abs/1911.06836
http://arxiv.org/abs/1911.06836