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Efficient Quantum Monte Carlo Energies for Molecular Dynamics Simulations

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If you have a question about this talk, please contact James Kermode .

Jeffrey C. Grossman and Lubos Mitas Phys. Rev. Lett. 94, 056403

A method is presented to treat electrons within the many-body quantum Monte Carlo (QMC) approach on-the-fly throughout a molecular dynamics (MD) simulation. Our approach leverages the large (10-100) ratio of the QMC electron to MD ion motion to couple the stochastic, imaginary-time electronic and real-time ionic trajectories. This continuous evolution of the QMC electrons results in highly accurate total energies for the full dynamical trajectory at a fraction of the cost of conventional, discrete sampling.

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This talk will be held in a hybrid format. The spearker will be presenting in person at MR 2, Centre of Mathematical Sciences, CB3 0WA. Alternatively you can also join with Zoom (see abstract for Zoom link). Average on weekdays: 9196.71265823 kWh Senior Parlour, Gonville & Caius College

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