152 citations · 506 across the 51 of their papers we have counts for
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The Computation of Local Stress in ab initio Molecular Simulations
Xiantao Li
Motivated by the increasingly more important role of ab initio molecular dynamics models in material simulations, this work focuses on the definition of local stress, when the forc…
Absorbing Boundary Conditions for Time-dependent Schrödinger equations: A Density-matrix Formulation
Xiantao Li
This paper presents some absorbing boundary conditions (ABC) for simulations based on the time-dependent density-functional theory (TDDFT). The boundary conditions are expressed in…
Nonlinear Constitutive Models for Nano-scale Heat Conduction
Weiqi Chu, Xiantao Li
We present a rigorous approach that leads, from a many-particle description, to a nonlinear, stochastic constitutive relation for the modeling of transient heat conduction processe…
Coarse-graining Langevin dynamics using reduced-order techniques
Lina Ma, Xiantao Li, Chun Liu
This paper considers the reduction of the Langevin equation arising from bio-molecular models. To facilitate the construction and implementation of the reduced models, the problem…