233 citations · 1.5k across the 22 of their papers we have counts for
23 papers
Reliably assessing the electronic structure of cytochrome P450 on today's classical computers and tomorrow's quantum computers
Joshua J. Goings, Alec White, Joonho Lee +6
An accurate assessment of how quantum computers can be used for chemical simulation, especially their potential computational advantages, provides important context on how to deplo…
The Fermionic Quantum Emulator
Nicholas C. Rubin, Klaas Gunst, Alec White +5
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,…
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, 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…
Novel algorithms and high-performance cloud computing enable efficient fully quantum mechanical protein-ligand scoring
Narbe Mardirossian, Yuhang Wang, David A. Pearlman +2
Ranking the binding of small molecules to protein receptors through physics-based computation remains challenging. Though inroads have been made using free energy methods, these fa…
Efficient and Stochastic Multireference Perturbation Theory for Large Active Spaces within a Full Configuration Interaction Quantum Monte Carlo Framework
Robert J. Anderson, Toru Shiozaki, George H. Booth
Full Configuration Interaction Quantum Monte Carlo (FCIQMC) has been effectively applied to very large configuration interaction (CI) problems, and was recently adapted for use as…
Multireference electron correlation methods: Journeys along potential energy surfaces
Jae Woo Park, Rachael Al-Saadon, Matthew K. MacLeod +2
Multireference electron correlation methods describe static and dynamical electron correlation in a balanced way, and therefore, can yield accurate and predictive results even when…
Imaginary shift in CASPT2 nuclear gradient and derivative coupling theory
Jae Woo Park, Rachael Al-Saadon, Nils E. Strand +1
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 divergenc…
Visualizing Complex-Valued Molecular Orbitals
Rachael Al-Saadon, Toru Shiozaki, Gerald Knizia
We report an implementation of a program for visualizing complex-valued molecular orbitals. The orbital phase information is encoded on each of the vertices of triangle meshes usin…
Zero-Field Splitting Parameters from Four-Component Relativistic Methods
Ryan D. Reynolds, Toru Shiozaki
We report an approach for determination of zero-field splitting parameters from four-component relativistic calculations. Our approach involves neither perturbative treatment of sp…
Large-scale relativistic complete active space self-consistent field with robust convergence
Ryan D. Reynolds, Takeshi Yanai, Toru Shiozaki
We report an efficient algorithm using density fitting for the relativistic complete active space self-consistent field (CASSCF) method, which is significantly more stable than the…
On the accuracy of retinal protonated Schiff base models
Jae Woo Park, Toru Shiozaki
We investigate the molecular geometries of the ground state and the minimal energy conical intersections (MECIs) between the ground and first excited states of the models for the r…
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…
Hyperfine coupling constants from internally contracted multireference perturbation theory
Toru Shiozaki, Takeshi Yanai
We present an accurate method for calculating hyperfine coupling constants (HFCCs) based on the complete active space second-order perturbation theory (CASPT2) with full internal c…
Nuclear energy gradients for internally contracted complete active space second-order perturbation theory: Multistate extensions
Bess Vlaisavljevich, Toru Shiozaki
We report the development of the theory and computer program for analytical nuclear energy gradients for (extended) multi-state complete active space perturbation theory (CASPT2) w…
An efficient solver for large structured eigenvalue problems in relativistic quantum chemistry
Toru Shiozaki
We report an efficient program for computing the eigenvalues and symmetry-adapted eigenvectors of very large quaternionic (or Hermitian skew-Hamiltonian) matrices, using which stru…
Relativistic Internally Contracted Multireference Electron Correlation Methods
Toru Shiozaki, Wataru Mizukami
We report internally contracted relativistic multireference configuration interaction (ic-MRCI), complete active space second-order perturbation (CASPT2), and strongly contracted n…
Orbital Optimization in the Active Space Decomposition Model
Inkoo Kim, Shane M. Parker, Toru Shiozaki
We report the derivation and implementation of orbital optimization algorithms for the active space decomposition (ASD) model, which are extensions of complete active space self-co…
Automatic code generation enables nuclear gradient computations for fully internally contracted multireference theory
Matthew K. MacLeod, Toru Shiozaki
Analytical nuclear gradients for fully internally contracted complete active space second-order perturbation theory (CASPT2) are reported. This implementation has been realized by…
Active space decomposition with multiple sites: Density matrix renormalization group algorithm
Shane M. Parker, Toru Shiozaki
We extend the active space decomposition method, recently developed by us, to more than two active sites using the density matrix renormalization group algorithm. The fragment wave…