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Efficient Quantum Monte Carlo Energies for Molecular Dynamics Simulations

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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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