699 citations · 846 across the 15 of their papers we have counts for
15 papers
Finite-temperature many-body perturbation theory for vibrations: Recursions, algebraic reduction, second-quantized reduction, diagrammatic rules, linked-diagram theorem, finite-temperature self-consistent field, and general-order algorithm
Xiuyi Qin, So Hirata
A unified theory is presented for finite-temperature many-body perturbation expansions of the anharmonic vibrational contributions to thermodynamic functions: the free energy, inte…
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…
Finite-temperature many-body perturbation theory for electrons: Algebraic recursive definitions, second-quantized derivation, linked-diagram theorem, general-order algorithms, grand canonical and canonical ensembles
So Hirata
A comprehensive and detailed account is presented for the finite-temperature many-body perturbation theory for electrons that expands in power series all thermodynamic functions on…
Low-temperature breakdown of many-body perturbation theory for thermodynamics
So Hirata
It is shown analytically and numerically that the finite-temperature many-body perturbation theory in the grand canonical ensemble has zero radius of convergence at zero temperatur…
NWChem: Past, Present, and Future
E. Aprà, E. J. Bylaska, W. A. de Jong +111
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts…
Finite-temperature many-body perturbation theory in the grand canonical ensemble
So Hirata, Punit K. Jha
A finite-temperature many-body perturbation theory is presented that expands in power series the electronic grand potential, chemical potential, internal energy, and entropy on an…
Finite-Temperature Many-Body Perturbation Theory in the Canonical Ensemble
Punit K. Jha, So Hirata
Benchmark data are presented for the zeroth- through third-order many-body perturbation corrections to the electronic Helmholtz energy, internal energy, and entropy in the canonica…
Scalable approximation of Green's function for estimation of anharmonic energy corrections
Prashant Rai, Khachik Sargsyan, Habib Najm +1
A method based on separated integration to estimate anharmonic corrections to energy and vibration of molecules in a second-order diagrammatic vibrational many-body Green's functio…
Converging finite-temperature many-body perturbation theory that conserves the average number of electrons
So Hirata, Punit K. Jha
A finite-temperature perturbation theory for the grand canonical ensemble is introduced that expands chemical potential in a perturbation series and conserves the average number of…
Grid-based diffusion Monte Carlo for fermions without the fixed-node approximation
Alexander A. Kunitsa, So Hirata
A diffusion Monte Carlo algorithm is introduced that can determine the correct nodal structure of the wave function of a few-fermion system and its ground-state energy without an u…
Numerical Evidence Invalidating Finite-Temperature Many-Body Perturbation Theory
Punit K. Jha, So Hirata
Low-order perturbation corrections to the electronic grand potential, internal energy, chemical potential, and entropy of a gas of noninteracting, identical molecules at a nonzero…
Sparse Low Rank Approximation of Potential Energy Surfaces with Applications in Estimation of Anharmonic Zero Point Energies and Frequencies
Prashant Rai, Khachik Sargsyan, Habib Najm +1
We propose a method that exploits sparse representation of potential energy surfaces (PES) on a polynomial basis set selected by compressed sensing. The method is useful for studie…