Add to ORKGThe overall Hamiltonian structure of the Quantum-Classical Molecular Dynamics model makes -- analogously to classical molecular dynamics -- symplectic integration schemes the methods of choice for long-term simulations. This has already been demonstrated by the symplectic PICKABACK method [12]. However, this method requires a relatively small step-size due to the high-frequency quantum modes. Therefore, following related ideas from classical molecular dynamics, we investigate symplectic multiple-time-stepping methods and indicate various possibilities to overcome the step-size limitation of PICKABACK
We review recently developed decomposition algorithms for molecular dynamics and spin dynamics simul...
Mechanical systems in the very large scale like in celestial mechanics or in the very small scale li...
Two kinds of numerical methods with a high order of accuracy are developed in this paper. In the gen...
The overall Hamiltonian structure of the Quantum-Classical Molecular Dynamics model makes – analogou...
The so-called structure-preserving methods which reproduce the fundamental properties like symplecti...
The propagation of quantum/classical molecular dynamics equations is investigated from two different...
The existence of multiple time scales in molecular dynamics poses interesting and challenging questi...
The existence of multiple time scales in molecular dynamics poses interesting and challenging questi...
. We study time integration methods for equations of mixed quantum-classical molecular dynamics in ...
Submitted to SIAM Journal of Scientific ComputingIn this paper we propose a new parareal algorithm f...
The method of molecular dynamics (MD) is a powerful tool for the prediction and investigation of var...
Classical molecular dynamics simulation of a macromolecule requires the use of an efficient time-ste...
Submitted to SIAM Journal of Scientific ComputingIn this paper we propose a new parareal algorithm f...
Submitted to SIAM Journal of Scientific ComputingIn this paper we propose a new parareal algorithm f...
We review recently developed decomposition algorithms for molecular dynamics and spin dynamics simul...
We review recently developed decomposition algorithms for molecular dynamics and spin dynamics simul...
Mechanical systems in the very large scale like in celestial mechanics or in the very small scale li...
Two kinds of numerical methods with a high order of accuracy are developed in this paper. In the gen...
The overall Hamiltonian structure of the Quantum-Classical Molecular Dynamics model makes – analogou...
The so-called structure-preserving methods which reproduce the fundamental properties like symplecti...
The propagation of quantum/classical molecular dynamics equations is investigated from two different...
The existence of multiple time scales in molecular dynamics poses interesting and challenging questi...
The existence of multiple time scales in molecular dynamics poses interesting and challenging questi...
. We study time integration methods for equations of mixed quantum-classical molecular dynamics in ...
Submitted to SIAM Journal of Scientific ComputingIn this paper we propose a new parareal algorithm f...
The method of molecular dynamics (MD) is a powerful tool for the prediction and investigation of var...
Classical molecular dynamics simulation of a macromolecule requires the use of an efficient time-ste...
Submitted to SIAM Journal of Scientific ComputingIn this paper we propose a new parareal algorithm f...
Submitted to SIAM Journal of Scientific ComputingIn this paper we propose a new parareal algorithm f...
We review recently developed decomposition algorithms for molecular dynamics and spin dynamics simul...
We review recently developed decomposition algorithms for molecular dynamics and spin dynamics simul...
Mechanical systems in the very large scale like in celestial mechanics or in the very small scale li...
Two kinds of numerical methods with a high order of accuracy are developed in this paper. In the gen...