346 citations · 743 across the 9 of their papers we have counts for
9 papers
Comment on "Canonical transcorrelated theory with projected Slater-type geminals" [J. Chem. Phys. 136, 084107 (2012)]
Conner Masteran, Ashutosh Kumar, Nakul Teke +3
This Comment identifies errors in the formalism/implementation reported in Ref. 1 and discusses some aspects of that work that were not fully specified in the original publication.…
Stochastic evaluation of four-component relativistic second-order many-body perturbation energies: A potentially quadratic-scaling correlation method
J. César Cruz, Jorge Garza, Takeshi Yanai +1
A second-order many-body perturbation correction to the relativistic Dirac-Hartree-Fock energy is evaluated stochastically by integrating 13-dimensional products of four-component…
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…
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…
MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation
Robert J. Harrison, Gregory Beylkin, Florian A. Bischoff +22
MADNESS (multiresolution adaptive numerical environment for scientific simulation) is a high-level software environment for solving integral and differential equations in many dime…
Spectroscopic accuracy directly from quantum chemistry: application to ground and excited states of beryllium dimer
Sandeep Sharma, Takeshi Yanai, George H. Booth +2
We combine explicit correlation via the canonical transcorrelation approach with the density matrix renormalization group and initiator full configuration interaction quantum Monte…