Quantum Monte Carlo Calculations of Water-Graphene and Water-h-BN Interfaces

Narayana Aluru, University of Texas at Austin

Usage Details

Blue Waters will be used to perform high-accuracy calculations of the electronic structure of two condensed matter systems of interest: water adsorbed on graphene and hexagonal boron nitride (h-BN) surfaces. Determining carbon-water interaction is an active area of research, and a major bottleneck currently facing the scientific community is that the carbon-water potential energy surface is unknown even in experiments. An accurate theoretical determination of the potential energy surface will not only establish the foundations of carbon-water interactions, but will also pave way for revolutionary advances in carbon-based applications in energy, medicine and water purification. Furthermore, boron-nitride (BN) systems have some unique advantages over carbon systems and the study of Interaction of water with BN is a new research topic. These calculations of water-graphene and water-BN will be of unprecedented accuracy, based on the first principles Hamiltonian, and will provide unique insights to those attempting to develop effective models of the electron correlation in these materials.