82 citations · 206 across the 16 of their papers we have counts for
4 papers · 1 filter
Towards sharp error analysis of extended Lagrangian molecular dynamics
Dong An, Lin Lin, Michael Lindsey
The extended Lagrangian molecular dynamics (XLMD) method provides a useful framework for reducing the computational cost of a class of molecular dynamics simulations with constrain…
Convergence of Stochastic-extended Lagrangian molecular dynamics method for polarizable force field simulation
Dong An, Sara Y. Cheng, Teresa Head-Gordon +2
Extended Lagrangian molecular dynamics (XLMD) is a general method for performing molecular dynamics simulations using quantum and classical many-body potentials. Recently several n…
A multiscale neural network based on hierarchical matrices
Yuwei Fan, Lin Lin, Lexing Ying +1
In this work we introduce a new multiscale artificial neural network based on the structure of -matrices. This network generalizes the latter to the nonlinear case by…
Quantum Dynamics with the Parallel Transport Gauge
Dong An, Lin Lin
The dynamics of a closed quantum system is often studied with the direct evolution of the Schrodinger equation. In this paper, we propose that the gauge choice (i.e. degrees of fre…