Alexandre Tkatchenko

TL;DR: Santra et al. as discussed by the authors used second order Moller-Plesset perturbation theory at the complete basis set limit and diffusion quantum Monte Carlo to examine several low energy isomers of the water hexamer.

TL;DR: It is demonstrated that a qualitatively correct description of the vdW interactions between polarizable nanostructures over a wide range of finite distances can only be attained by accounting for the wavelike nature of charge density fluctuations.

TL;DR: It is shown that the recently developed DFT+vdWsurf method that accurately accounts for the collective electronic response effects enables reliable modeling of structure and stability for a broad class of organic molecules adsorbed on metal surfaces.

TL;DR: The first principles methods, density-functional theory and quantum Monte Carlo, have been used to examine the balance between van der Waals (vdW) forces and hydrogen bonding in ambient and high-pressure phases of ice as discussed by the authors.

TL;DR: In this article, a review of deep neural networks for molecular simulation is presented, with particular focus on (deep) neural network for the prediction of quantum-mechanical energies and forces, coarse-grained molecular dynamics, the extraction of free energy surfaces and kinetics and generative network approaches to sample molecular equilibrium structures and compute thermodynamics.