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math.NA2020
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…
math.NA2019
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…
math.NA2018
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…