290 citations · 2.6k across the 62 of their papers we have counts for
63 papers
Toward Predictive Hydride Bond Energetics with Neural-Network Wavefunctions
Aqsa Shaikh, Lubos Mitas, P. Ganesh +1
Accurate prediction of transition-metal hydride (TM-H) bond dissociation energies (BDEs) remains challenging because of strong electron correlation, relativistic effects, and nucle…
A new generation of effective core potentials: Selected heavy 5d and 6p elements
Omar Madany, Lubos Mitas
We expand the correlation-consistent effective core potentials (ccECPs) library by developing semi-local pseudopotentials and matching basis sets by heavy-elements from (Hf, O…
Accurate atomic correlation and total energies for correlation consistent effective core potentials II: Rb-Xe elements
Aqsa Shaikh, Omar Madany, Benjamin Kincaid +1
We employ correlation-consistent effective core potentials (ccECPs) to perform exact or nearly exact correlation and total energy calculations for the fifth-row elements (Rb-Xe). T…
A new generation of effective core potentials: Selected lanthanides and heavy elements II
Omar Madany, Benjamin Kincaid, Aqsa Shaikh +2
We present a new set of correlation-consistent effective core potentials (ccECPs) for selected heavy , , , and -block elements significant in materials science and chem…
Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer
Flaviano Della Pia, Benjamin X. Shi, Yasmine S. Al-Hamdani +30
Fixed-node diffusion quantum Monte Carlo (FN-DMC) is a widely-trusted many-body method for solving the Schrödinger equation, known for its reliable predictions of material and mole…
Fixed-node errors in real space quantum Monte Carlo at high densities: closed-shell atomic correlation energies
Lubos Mitas
We consider non-relativistic electron correlation energies of heavy noble gas atoms including the superheavy element Og. The corresponding data enables us to quantify fixed-node er…