F. Manby

activity

20102024

most citedOrbNet: Deep Learning for Quantum Chemistry Using Symmetry-Adapted Atomic-Orbital Features

245 citations · 1.3k across the 17 of their papers we have counts for

collaborators

Showing 2012Show all

2 papers · 1 filter

physics.chem-ph2012★ 116 cited

Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes

Jason D. Goodpaster, Taylor A. Barnes, Frederick R. Manby +1

Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electro…

cond-mat.mtrl-sci2012★ 67 cited

Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters

M. J. Gillan, F. R. Manby, M. D. Towler +1

We present a detailed study of the energetics of water clusters (H $_{2}$ O) $_{n}$ with $n \leq 6$ , comparing diffusion Monte Carlo (DMC) and approximate density functional theory (DFT) w…