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Unbiasing Enhanced Sampling on a High-dimensional Free Energy Surface with Deep Generative Model
Biased enhanced sampling methods utilizing collective variables (CVs) are powerful tools for sampling conformational ensembles.
Reweighted Manifold Learning of Collective Variables from Enhanced Sampling Simulations
Despite routinely circumventing this issue using manifold learning to estimate CVs directly from standard simulations, such methods cannot provide mappings to a low-dimensional manifold from enhanced sampling simulations as the geometry and density of the learned manifold are biased.
Mn Dimer can be Described Accurately with Density Functional Calculations when Self-interaction Correction is Applied
Since the computational effort in the self-interaction corrected calculations scales with system size in the same way as for regular semi-local functional calculations, this approach provides a way to calculate properties of Mn nanoclusters as well as biomolecules and extended solids where Mn dimers and larger cluster are present, while multi-reference wave function calculations can only be applied to small systems.
Chemical Physics
