699 citations · 846 across the 15 of their papers we have counts for
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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…
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…