233 citations · 1.5k across the 22 of their papers we have counts for
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On the difference between variational and unitary coupled cluster theories
Gaurav Harsha, Toru Shiozaki, Gustavo E. Scuseria
There have been assertions in the literature that the variational and unitary forms of coupled cluster theory lead to the same energy functional. Numerical evidence from previous a…
Occupied-orbital fast multipole method for efficient exact exchange evaluation
Hai-Anh Le, Toru Shiozaki
We present an efficient algorithm for computing the exact exchange contributions in the Hartree-Fock and hybrid density functional theory models on the basis of the fast multipole…
BAGEL: Brilliantly Advanced General Electronic-structure Library
Toru Shiozaki
On behalf of the development team, I review the capabilities of the BAGEL program package in this article. BAGEL is a newly-developed full-fledged program package for electronic-st…
On-the-fly CASPT2 surface hopping dynamics
Jae Woo Park, Toru Shiozaki
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 mu…
Analytical derivative coupling for multistate CASPT2 theory
Jae Woo Park, Toru Shiozaki
The probability of non-radiative transitions in photochemical dynamics is determined by the derivative couplings, the couplings between different electronic states through the nucl…