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DY: Fachverband Dynamik und Statistische Physik

DY 36: Condensed-matter simulations augmented by advanced statistical methodologies (joint session DY/CPP)

DY 36.2: Vortrag

Mittwoch, 3. April 2019, 15:30–15:45, H20

Quantum Monte Carlo method for Vibrational Frequencies — •Yu Yang Liu and Gareth Conduit — University of Cambridge, UK

Quantum Monte Carlo methods have become a leading contender for high accuracy calculations for the electronic structure. Calculating energy derivatives such as atomic forces and the matrix of force constants is important in 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 Quantum Monte Carlo. The approach allows the full modeling of correlation effects such as Van der Waals force, opening new applications to molecules and solids in condensed matter.