51 citations · 657 across the 43 of their papers we have counts for
5 papers · 2 filters
Corrected Density Functional Theory and the Random Phase Approximation: Improved Accuracy at Little Extra Cost
Daniel Graf, Alex J. W. Thom
We recently introduced an efficient methodology to perform density-corrected Hartree-Fock density functional theory (DC(HF)-DFT) calculations and an extension to it we called "corr…
A simple and efficient route towards improved energetics within the framework of density-corrected density functional theory
Daniel Graf, Alex J. W. Thom
The crucial step in density-corrected Hartree-Fock density functional theory (DC(HF)-DFT) is to decide whether the density produced by the density functional for a specific calcula…
A hybrid stochastic configuration interaction-coupled cluster approach for multireference systems
Maria-Andreea Filip, Alex J. W. Thom
The development of multireference coupled cluster (MRCC) techniques has remained an open area of study in electronic structure theory for decades due to the inherent complexity of…
Global descriptors of a water molecule for machine learning of potential energy surfaces
Fabio E. A. Albertani, Alex J. W. Thom
Machine learning of multi-dimensional potential energy surfaces, from purely ab initio datasets, has seen substantial progress in the past years. Gaussian processes, a popular regr…
Optimised Morse transform of a Gaussian process feature space
Fabio E. A. Albertani, Alex J. W. Thom
Morse projections are well-known in chemistry and allow one, within a Morse potential approximation, to redefine the potential in a simple quadratic form. The latter, being a non-l…