245 citations · 1.3k across the 17 of their papers we have counts for
3 papers · 1 filter
Energy benchmarks for water clusters and ice structures from an embedded many-body expansion
M. J. Gillan, D. Alfe, P. J. Bygrave +2
We show how an embedded many-body expansion (EMBE) can be used to calculate accurate \emph{ab initio} energies of water clusters and ice structures using wavefunction-based methods…
The distinguishable cluster approximation
Daniel Kats, Frederick R. Manby
A new method that accurately describes strongly correlated states and captures dynamical correlation is presented. It is derived as a modification of coupled-cluster theory with si…
Machine learning for predictive condensed-phase simulation
Albert P. Bartok, Michael J. Gillan, Frederick R. Manby +1
We show how machine learning techniques based on Bayesian inference can be used to reach new levels of realism in the computer simulation of molecular materials, focusing here on w…