Recent years have seen huge advances in the accuracy and realism of first principles simulations at surfaces. It is now an exciting time that issues such the role of van der Waals dispersion forces, quantum nuclear effects, and thermal (dynamical) effects can all be explored with first principles approaches.
In this talk some of our recent work in this area will be discussed. This includes a discussion on the importance of quantum nuclear effects in hydrogen-bonded clusters, crystals, and overlayers (PRL 104, 066102 (2010); PNAS 106, 6369 (2011)) as well as for H adsorption on graphene.
Some of our recent work on the development of improved van der Waals functionals for DFT (JPCM 22, 022201 (2010); PRB 83, 195131(2011)) will be covered as well as the their application to problems relating to water adsorption (PRL 106, 026101 (2011)) and high pressure ice (PRL 107, 185701 (2011)).
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