Browsing by Subject "physics.chem-ph"
Now showing items 1-9 of 9
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A Mathematical Theory of Optimal Milestoning (with a Detour via Exact Milestoning)
(2017-04-23)Milestoning is a computational procedure that reduces the dynamics of complex systems to memoryless jumps between intermediates, or milestones, and only retains some information about the probability of these jumps and the ... -
A Surface Hopping Gaussian Beam Method for High-Dimensional Transport Systems
(2017-04-23)We propose a surface hopping Gaussian beam method to numerically solve a class of high frequency linear transport systems in high spatial dimensions, based on asymptotic analysis. The stochastic surface hopping is combined ... -
Accelerated sampling by infinite swapping of path integral molecular dynamics with surface hopping
(2017-11-30)To accelerate the thermal equilibrium sampling of multi-level quantum systems, the infinite swapping limit of a recently proposed multi-level ring polymer representation is investigated. In the infinite swapping limiting, ... -
Frozen Gaussian approximation with surface hopping for mixed quantum-classical dynamics: A mathematical justification of fewest switches surface hopping algorithms
(2017-04-23)We develop a surface hopping algorithm based on frozen Gaussian approximation for semiclassical matrix Schr\"odinger equations, in the spirit of Tully's fewest switches surface hopping method. The algorithm is asymptotically ... -
Lindblad equation and its semi-classical limit of the Anderson-Holstein model
(2017-04-23)For multi-level open quantum system, the interaction between different levels could pose challenge to understand the quantum system both analytically and numerically. In this work, we study the approximation of the dynamics ... -
Methodological and computational aspects of parallel tempering methods in the infinite swapping limit
(2018-02-14)A variant of the parallel tempering method is proposed in terms of a stochastic switching process for the coupled dynamics of replica configuration and temperature permutation. This formulation is shown to facilitate the ... -
Path integral molecular dynamics with surface hopping for thermal equilibrium sampling of nonadiabatic systems
(2017-04-23)In this work, a novel ring polymer representation for multi-level quantum system is proposed for thermal average calculations. The proposed presentation keeps the discreteness of the electronic states: besides position and ... -
PEXSI-$Σ$: A Green's function embedding method for Kohn-Sham density functional theory
(2017-04-23)In this paper, we propose a new Green's function embedding method called PEXSI-$\Sigma$ for describing complex systems within the Kohn-Sham density functional theory (KSDFT) framework, after revisiting the physics literature ... -
Point cloud discretization of Fokker-Planck operators for committor functions
(2017-04-23)The committor functions provide useful information to the understanding of transitions of a stochastic system between disjoint regions in phase space. In this work, we develop a point cloud discretization for Fokker-Planck ...
