Tag: Quantum Monte Carlo

INCITE Grant Awarded

Computer simulations are at the core of our research.  Thus, we are excited to receive an Innovative and Novel Computational Impact on Theory and Experiment (INCITE) award 2019. This gives us access to some of the most powerful U.S. supercomputers

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water at molecular scale

A great meeting just takes place at the National Graphene Institute in Manchester. We discuss the interaction of water in various phases, interfaces, and nano-confinement. Aside from impressive experimental analysis, Andrea Zen and I contributed to the theoretical understanding of

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Surprisingly affordable QMC

Our recent work on “surprisingly affordable” quantum Monte-Carlo for molecular crystals has been published: Proc. Natl. Acad. Sci. U.S.A, 2018, 115, 1724. PNAS Significance statement: “Computational approaches based on the fundamental laws of quantum mechanics are now integral to almost

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On the stability of two-dimensional ice

The stability of so-called two-dimensional (2D) ice is re-evaluated. Recent experiments on ice formed by water under nanoconfinement provide evidence for a two-dimensional (2D) “square ice” phase. However, the interpretation of the experiments has been questioned and the stability of

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