152 citations · 506 across the 51 of their papers we have counts for
11 papers · 1 filter
A Projection-based Reduced-order Method for Electron Transport Problems with Long-range Interactions
Weiqi Chu, Xiantao Li
Long-range interactions play a central role in electron transport. At the same time, they present a challenge for direct computer simulations, since sufficiently large portions of…
Random Batch Algorithms for Quantum Monte Carlo simulations
Shi Jin, Xiantao Li
Random batch algorithms are constructed for quantum Monte Carlo simulations. The main objective is to alleviate the computational cost associated with the calculations of two-body…
Markovian Embedding Procedures for Non-Markovian Stochastic Schrödinger Equations
Xiantao Li
We present embedding procedures for the non-Markovian stochastic Schrödinger equations, arising from studies of quantum systems coupled with bath environments. By introducing auxil…
Data-driven molecular modeling with the generalized Langevin equation
Francesca Grogan, Huan Lei, Xiantao Li +1
The complexity of molecular dynamics simulations necessitates dimension reduction and coarse-graining techniques to enable tractable computation. The generalized Langevin equation…
Exponential Integrators for Stochastic Schrödinger Equation
Jingze Li, Xiantao Li
We present a class of exponential integrators to compute solutions of the stochastic Schrödinger equation arising from the modeling of open quantum systems. In order to be able to…
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…
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…
Data-driven parameterization of the generalized Langevin equation
Huan Lei, Nathan Baker, Xiantao Li
We present a data-driven approach to determine the memory kernel and random noise in generalized Langevin equations. To facilitate practical implementations, we parameterize the ke…
PEXSI-: A Green's function embedding method for Kohn-Sham density functional theory
Xiantao Li, Lin Lin, Jianfeng Lu
In this paper, we propose a new Green's function embedding method called PEXSI- for describing complex systems within the Kohn-Sham density functional theory (KSDFT) framework,…
Traction Boundary Conditions for Molecular Static Simulations
Xiantao Li, Jianfeng Lu
This paper presents a consistent approach to prescribe traction boundary conditions in atomistic models. Due to the typical multiple-neighbor interactions, finding an appropriate b…
Accurate Evaluations of Strain and Stress in Atomistic Simulations of Crystalline Solids
Jerry Zhijian Yang, Xiaojie Wu, Xiantao Li
In this paper, we study the accuracy of Irving-Kirkwood type of formulas for the approximation of continuum quantities from atomistic simulations. Such formulas are derived by expr…