152 citations · 506 across the 51 of their papers we have counts for
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A Parameter Estimation Method Using Linear Response Statistics: Numerical Scheme
He Zhang, Xiantao Li, John Harlim
This paper presents a numerical method to implement the parameter estimation method using response statistics that was recently formulated by the authors. The proposed approach for…
Stable absorbing boundary conditions for molecular dynamics in general domains
Xiaojie Wu, Xiantao Li
A new type of absorbing boundary conditions for molecular dynamics simulations are presented. The exact boundary conditions for crystalline solids with harmonic approximation are e…
On the Asymptotic Behavior of the Kernel Function in the Generalized Langevin Equation: A One-dimensional lattice model
Weiqi Chu, Xiantao Li
We present some estimates for the memory kernel function in the generalized Langevin equation, derived using the Mori-Zwanzig formalism from a one-dimensional lattice model, in whi…
The Mori-Zwanzig formalism for the derivation of a fluctuating heat conduction model from molecular dynamics
Weiqi Chu, Xiantao Li
Energy transport equations are derived directly from full molecular dynamics models as coarse-grained description. With the local energy chosen as the coarse-grained variables, we…
The strong convergence of operator-splitting methods for the Langevin dynamics model
Adam Telatovich, Xiantao Li
We study the strong convergence of some operator-splitting methods for the Langevin dynamics model with additive noise. It will be shown that a direct splitting of deterministic an…