A reversible Monte Carlo scheme with non-local collective variable proposals for underdamped dynamics achieves substantially better sampling efficiency than prior overdamped versions on numerical tests.
We write the gradient of the reaction coordinate∇ξ(q) ∈ Rd×1 in the form ∇ξ(q) = 1 2w q1 − q2 |q1 − q2| − q1 − q2 |q1 − q2| 0
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Efficient Monte Carlo sampling of metastable systems using non-local collective variable updates
A reversible Monte Carlo scheme with non-local collective variable proposals for underdamped dynamics achieves substantially better sampling efficiency than prior overdamped versions on numerical tests.