747 citations · 2.7k across the 30 of their papers we have counts for
30 papers
A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface
Theodoros Tsatsoulis, Felix Hummel, Denis Usvyat +7
We present a comprehensive benchmark study of the adsorption energy of a single water molecule on the (001) LiH surface using periodic coupled cluster and quantum Monte Carlo theor…
Boosting the accuracy and speed of quantum Monte Carlo: size-consistency and time-step
Andrea Zen, Sandro Sorella, Michael J. Gillan +2
Diffusion Monte Carlo (DMC) simulations for fermions are becoming the standard to provide high quality reference data in systems that are too large to be investigated via quantum c…
Perspective: How good is DFT for water?
M. J. Gillan, D. Alfè, A. Michaelides
Kohn-Sham density functional theory (DFT) has become established as an indispensable tool for investigating aqueous systems of all kinds, including those important in chemistry, su…
Comment on "Accurate and Scalable O(N) Algorithm for First-Principles Molecular-Dynamics Computations on Large Parallel Computers"
David Bowler, Tsuyoshi Miyazaki, Lionel A. Truflandier +1
Comment in response to Phys. Rev. Lett. 112, 046401 (2014)
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…
Density-functional theory study of gramicidin A ion channel geometry and electronic properties
Milica Todorović, D. R. Bowler, M. J. Gillan +1
Understanding the mechanisms underlying ion channel function from the atomic-scale requires accurate ab initio modelling as well as careful experiments. Here, we present a density…