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

- Bess Vlaisavljevich, T. Shiozaki
- Physics, MedicineJournal of chemical theory and computation
- 3 June 2016

TLDR

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

- J. Bates, T. Shiozaki
- Physics, MedicineThe Journal of chemical physics
- 27 January 2015

We develop an efficient algorithm for four-component complete active space self-consistent field (CASSCF) methods on the basis of the Dirac equation that takes into account spin-orbit and other… Expand

Equations of explicitly-correlated coupled-cluster methods.

- T. Shiozaki, Muneaki Kamiya, S. Hirata, Edward F. Valeev
- Physics, MedicinePhysical chemistry chemical physics : PCCP
- 6 June 2008

The tensor contraction expressions defining a variety of high-rank coupled-cluster energies and wave functions that include the interelectronic distances (r(12)) explicitly (CC-R12) have been derived… Expand

Canonical transcorrelated theory with projected Slater-type geminals.

- T. Yanai, T. Shiozaki
- Mathematics, MedicineThe Journal of chemical physics
- 28 February 2012

TLDR

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

- T. Shiozaki
- Physics, MedicineThe Journal of chemical physics
- 15 March 2013

TLDR

The Fermionic Quantum Emulator

- N. Rubin, Klaas Gunst, +5 authors T. Shiozaki
- PhysicsQuantum
- 28 April 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… Expand

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

- T. Shiozaki, W. Győrffy, P. Celani, H. Werner
- Physics, MedicineThe Journal of chemical physics
- 28 August 2011

TLDR

Explicitly correlated multireference configuration interaction: MRCI-F12.

- T. Shiozaki, G. Knizia, H. Werner
- Chemistry, MedicineThe Journal of chemical physics
- 21 January 2011

An internally contracted multireference configuration interaction is developed which employs wave functions that explicitly depend on the electron-electron distance (MRCI-F12). This MRCI-F12 method… Expand

BAGEL: Brilliantly Advanced General Electronic‐structure Library

- T. Shiozaki
- Computer Science, Physics
- 12 July 2017

TLDR

On-the-Fly CASPT2 Surface-Hopping Dynamics.

- J. Park, T. Shiozaki
- Computer Science, PhysicsJournal of chemical theory and computation
- 1 June 2017

We report the development of programs for on-the-fly surface-hopping dynamics simulations in the gas and condensed phases on the potential energy surfaces computed by multistate multireference… Expand

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