Now showing items 1-5 of 5
Frozen Gaussian approximation with surface hopping for mixed quantum-classical dynamics: A mathematical justification of fewest switches surface hopping algorithms
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 ...
Improved sampling and validation of frozen Gaussian approximation with surface hopping algorithm for nonadiabatic dynamics.
(J Chem Phys, 2016-09-28)
In the spirit of the fewest switches surface hopping, the frozen Gaussian approximation with surface hopping (FGA-SH) method samples a path integral representation of the non-adiabatic dynamics in the semiclassical regime. ...
Bloch dynamics with second order Berry phase correction
We derive the semiclassical Bloch dynamics with the second order Berry phase correction, based on a two-scale WKB asymptotic analysis. For uniform external electric field, the bi-characteristics system after a positional ...
Accelerated sampling by infinite swapping of path integral molecular dynamics with surface hopping
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, ...
Path integral molecular dynamics with surface hopping for thermal equilibrium sampling of nonadiabatic systems
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 ...