Robust Estimation of Position-Dependent Anisotropic Diffusivity Tensors from Molecular Dynamics Trajectories
Domingues T, Coifman R, Haji-Akbari A. Robust Estimation of Position-Dependent Anisotropic Diffusivity Tensors from Molecular Dynamics Trajectories. The Journal Of Physical Chemistry B 2023, 127: 8644-8659. PMID: 37757480, DOI: 10.1021/acs.jpcb.3c03581.Peer-Reviewed Original ResearchMechanical observablesDiffusivity tensorEfficient correction schemeAnisotropic diffusivity tensorStochastic counterpartSame qualitative featuresStochastic trajectoriesVan Hove correlation functionRobust estimationCovariance estimatorMolecular simulation communityCorrelation functionsDiffusivity profilesRotational symmetryLennard-Jones fluidEstimatorQualitative featuresDiffusion mapsSpatial profileObservablesTensorCorrection schemeTransport propertiesProperty functionsPrevious paper