699 citations · 846 across the 15 of their papers we have counts for
4 papers · 1 filter
Helical Organic and Inorganic Polymers
S. Hirata, Y. Shigeta, S. S. Xantheas +1
Despite being a staple of synthetic plastics and biomolecules, helical polymers are scarcely studied with Gaussian-basis-set {\it ab initio} electron-correlated methods on an equal…
Nonvanishing quadrature derivatives in the analytical gradients of density functional energies in crystals and helices
So Hirata
It is shown that the quadrature derivatives in some analytical gradients of energies evaluated with a multi-centre radial-angular grid do not vanish even in the limit of an infinit…
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…
General solution to the Kohn-Luttinger nonconvergence problem
So Hirata
A simple, but general solution is proposed for the Kohn-Luttinger problem, i.e., the nonconvergence of the finite-temperature many-body perturbation theory with its zero-temperatur…