Berlin 2018 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 57: Methods in Computational Materials Modelling (methodological aspects, numerics)

MM 57.6: Vortrag

Donnerstag, 15. März 2018, 13:00–13:15, TC 006

Vibrational modes, phonons, and atomic relaxation in Diffusion Monte Carlo — Yu Yang Liu, •Bartholomew Andrews, and Gareth Conduit — University of Cambridge, Cambridge, United Kingdom

Diffusion Monte Carlo methods are a prime candidate for high-accuracy electronic structure calculations. Determining atomic forces and the matrix of force constants is important for relaxing structures, calculating vibrational properties, and performing molecular dynamics simulations. We develop a quantum mechanical expectation value to evaluate the matrix of force constants directly in Diffusion Monte Carlo. The proposed formalism captures the full Van der Waals force, and thus opens new applications to molecules and solids in condensed matter.