Shape optimization of a timescale separation metric, using analytic variations of Dirichlet eigenvalues for reversible diffusions, yields improved metastable state definitions validated on a biomolecular benchmark.
Voter, Hyperdynamics: Accelerated molecular dynamics of infrequent events , Physical Review Letters, 78 (1997), p
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Shape optimization of metastable states
Shape optimization of a timescale separation metric, using analytic variations of Dirichlet eigenvalues for reversible diffusions, yields improved metastable state definitions validated on a biomolecular benchmark.