T. Shiozaki

发表

Relativistic internally contracted multireference electron correlation methods.

W. Mizukami, T. Shiozaki, 2015, Journal of chemical theory and computation.

Electronic structure of SmO and SmO- via slow photoelectron velocity-map imaging spectroscopy and spin-orbit CASPT2 calculations.

D. Neumark, Bess Vlaisavljevich, Marissa L. Weichman, 2017, The Journal of chemical physics.

Canonical transcorrelated theory with projected Slater-type geminals.

T. Yanai, T. Shiozaki, Takeshi Yanai, 2012, The Journal of chemical physics.

Fully relativistic self-consistent field under a magnetic field.

T. Shiozaki, R. D. Reynolds, 2015, Physical chemistry chemical physics : PCCP.

Fully relativistic complete active space self-consistent field for large molecules: quasi-second-order minimax optimization.

J. Bates, T. Shiozaki, 2015, The Journal of chemical physics.

Explicitly correlated combined coupled-cluster and perturbation methods.

Edward F. Valeev, S. Hirata, T. Shiozaki, 2009, The Journal of chemical physics.

Evaluation of Slater-type geminal integrals using tailored Gaussian quadrature

T. Shiozaki, 2009 .

Chapter 6 Explicitly Correlated Coupled-Cluster Methods

Edward F. Valeev, S. Hirata, T. Shiozaki, 2009 .

Single-reference methods for excited states in molecules and polymers: A Comprehensive Theoretical and Experimental Analy

T. Shiozaki, 2008 .

Multireference Electron Correlation Methods: Journeys along Potential Energy Surfaces.

J. Park, Bess Vlaisavljevich, T. Shiozaki, 2019, Chemical reviews.

Computational Spectroscopy of the Cr-Cr Bond in Coordination Complexes.

Bess Vlaisavljevich, T. Shiozaki, 2021, Inorganic chemistry.

Equations of explicitly-correlated coupled-cluster methods.

Edward F. Valeev, S. Hirata, Muneaki Kamiya, 2008, Physical chemistry chemical physics : PCCP.

Imaginary Shift in CASPT2 Nuclear Gradient and Derivative Coupling Theory.

J. Park, T. Shiozaki, Rachael Al-Saadon, 2019, Journal of chemical theory and computation.

Occupied-Orbital Fast Multipole Method for Efficient Exact Exchange Evaluation.

Hai-Anh Le, T. Shiozaki, 2017, Journal of chemical theory and computation.

Novel algorithms and high-performance cloud computing enable efficient fully quantum mechanical protein-ligand scoring

Toru Shiozaki, Yuhang Wang, Garnet Kin-Lic Chan, 2020, 2004.08725.

Analytical energy gradients for second-order multireference perturbation theory using density fitting.

Toru Shiozaki, Hans-Joachim Werner, Gerald Knizia, 2013, The Journal of chemical physics.

Reliably assessing the electronic structure of cytochrome P450 on today’s classical computers and tomorrow’s quantum computers

Joonho Lee, R. Babbush, C. Gidney, 2022, Proceedings of the National Academy of Sciences of the United States of America.

Hyperfine Coupling Constants from Internally Contracted Multireference Perturbation Theory.

T. Yanai, T. Shiozaki, Takeshi Yanai, 2016, Journal of chemical theory and computation.

Large-scale Dirac-Fock-Breit method using density fitting and 2-spinor basis functions.

T. Shiozaki, M. Kelley, 2013, The Journal of chemical physics.

Quasi-diabatic States from Active Space Decomposition.

Toru Shiozaki, Shane M Parker, T. Shiozaki, 2014, Journal of chemical theory and computation.

BAGEL: Brilliantly Advanced General Electronic‐structure Library

Toru Shiozaki, T. Shiozaki, 2017, 1707.03771.

Anharmonic vibrational frequencies and vibrationally-averaged structures of key species in hydrocarbon combustion: HCO+, HCO, HNO, HOO, HOO–, CH3 +, and CH3

So Hirata, Toru Shiozaki, Murat Keçeli, 2009 .

On-the-Fly CASPT2 Surface-Hopping Dynamics.

Toru Shiozaki, Jae Woo Park, J. Park, 2017, Journal of chemical theory and computation.

Communication: extended multi-state complete active space second-order perturbation theory: energy and nuclear gradients.

Toru Shiozaki, Hans-Joachim Werner, H. Werner, 2011, The Journal of chemical physics.

Communications: Explicitly correlated second-order Møller-Plesset perturbation method for extended systems.

S. Hirata, T. Shiozaki, 2010, The Journal of chemical physics.

On the difference between variational and unitary coupled cluster theories.

Toru Shiozaki, Gustavo E Scuseria, G. Scuseria, 2017, The Journal of chemical physics.

Pyrazine excited states revisited using the extended multi-state complete active space second-order perturbation method.

Toru Shiozaki, Hans-Joachim Werner, H. Werner, 2013, Physical chemistry chemical physics : PCCP.

The Fermionic Quantum Emulator

G. Chan, R. Babbush, N. Rubin, 2021, Quantum.

Multireference explicitly correlated F12 theories

Toru Shiozaki, Hans-Joachim Werner, H. Werner, 2013 .

Explicitly correlated multireference configuration interaction with multiple reference functions: avoided crossings and conical intersections.

Toru Shiozaki, Hans-Joachim Werner, H. Werner, 2011, The Journal of chemical physics.

Explicitly correlated multireference configuration interaction: MRCI-F12.

Toru Shiozaki, Hans-Joachim Werner, Gerald Knizia, 2011, The Journal of chemical physics.

Communication: Second-order multireference perturbation theory with explicit correlation: CASPT2-F12.

Toru Shiozaki, Hans-Joachim Werner, H. Werner, 2010, The Journal of chemical physics.

Nuclear Energy Gradients for Internally Contracted Complete Active Space Second-Order Perturbation Theory: Multistate Extensions.

Toru Shiozaki, Bess Vlaisavljevich, T. Shiozaki, 2016, Journal of chemical theory and computation.

Communication: automatic code generation enables nuclear gradient computations for fully internally contracted multireference theory.

Toru Shiozaki, T. Shiozaki, Matthew K. MacLeod, 2015, The Journal of chemical physics.

Orbital Optimization in the Active Space Decomposition Model.

T. Shiozaki, Shane M. Parker, Inkoo Kim, 2015, Journal of chemical theory and computation.

Communication: Active space decomposition with multiple sites: density matrix renormalization group algorithm.

Toru Shiozaki, Shane M Parker, T. Shiozaki, 2014, The Journal of chemical physics.

An efficient solver for large structured eigenvalue problems in relativistic quantum chemistry

Toru Shiozaki, T. Shiozaki, 2015, 1512.08934.

Second- and third-order triples and quadruples corrections to coupled-cluster singles and doubles in the ground and excited states.

So Hirata, Toru Shiozaki, Kimihiko Hirao, 2007, The Journal of chemical physics.

Eclectic Electron-Correlation Methods

Edward F. Valeev, S. Hirata, M. Nooijen, 2010 .

Analytical Nuclear Gradients of Density-Fitted Dirac-Fock Theory with a 2-Spinor Basis.

Toru Shiozaki, T. Shiozaki, 2013, Journal of chemical theory and computation.

Grid-based numerical Hartree-Fock solutions of polyatomic molecules

So Hirata, Toru Shiozaki, S. Hirata, 2007 .

Efficient and stochastic multireference perturbation theory for large active spaces within a full configuration interaction quantum Monte Carlo framework.

Toru Shiozaki, George H. Booth, Robert J. Anderson, 2019, The Journal of chemical physics.

Analytical Derivative Coupling for Multistate CASPT2 Theory.

J. Park, T. Shiozaki, 2017, Journal of chemical theory and computation.

Communication: Active-space decomposition for molecular dimers.

Toru Shiozaki, Mark A Ratner, Shane M Parker, 2013, The Journal of chemical physics.

Explicitly correlated coupled-cluster singles and doubles method based on complete diagrammatic equations.

So Hirata, Toru Shiozaki, Muneaki Kamiya, 2008, The Journal of chemical physics.

Comment on "A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions" [J. Chem. Phys. 142, 154106 (2015)].

Edward F. Valeev, T. Shiozaki, 2020, The Journal of chemical physics.

Zero-Field Splitting Parameters from Four-Component Relativistic Methods.

Toru Shiozaki, T. Shiozaki, Ryan D Reynolds, 2018, Journal of chemical theory and computation.

Higher-order explicitly correlated coupled-cluster methods.

So Hirata, Toru Shiozaki, Muneaki Kamiya, 2009, The Journal of chemical physics.

Model Hamiltonian Analysis of Singlet Fission from First Principles

M. Ratner, T. Seideman, T. Shiozaki, 2014 .

Computational interstellar chemistry

Edward F. Valeev, M. Head‐Gordon, P. Fan, 2010 .

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

J. D. Talman, S. Hirata, T. Shiozaki, 2017 .

Communication: An efficient algorithm for evaluating the Breit and spin-spin coupling integrals.

T. Shiozaki, 2013, The Journal of chemical physics.

Visualizing Complex-Valued Molecular Orbitals.

G. Knizia, T. Shiozaki, Rachael Al-Saadon, 2019, Journal of Physical Chemistry A.

Large-scale relativistic complete active space self-consistent field with robust convergence.

T. Shiozaki, R. D. Reynolds, Takeshi Yanai, 2018, The Journal of chemical physics.

On the difference between variational and unitary coupled cluster theories.

G. Scuseria, T. Shiozaki, G. Harsha, 2017, The Journal of chemical physics.

Explicitly correlated coupled-cluster singles and doubles method based on complete diagrammatic equations.

Edward F. Valeev, S. Hirata, Muneaki Kamiya, 2008, The Journal of chemical physics.

On the accuracy of retinal protonated Schiff base models

J. Park, T. Shiozaki, 2018, 1802.00096.

Explicitly correlated coupled-cluster methods

T. Shiozaki, 2009 .