26 citations · 27 across the 2 of their papers we have counts for
5 papers · 1 filter
Massively parallel quantum chemistry: PFAS on over 1 million cloud vCPUs
Alan E. Rask, Lee Huntington, SungYeon Kim +16
Accurate solutions to the electronic Schrödinger equation can provide valuable insight for electron interactions within molecular systems, accelerating the molecular design and dis…
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…
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…