Computing Expectation Values for Molecular Quantum Dynamics

DOI10.1137/090770461MaRDI QIDQ3168801zbMATH OpenOpenAlexDBLPWikidataFDO

Authors Caroline Lasser, Susanna Röblitz

Publication date 19 April 2011

Published in SIAM Journal on Scientific Computing (Search for Journal in Brave)

Full work available at URL https://semanticscholar.org/paper/137bfcff84c367bf5a7fb011e96149c826e41c72

zbMATH Keywords

expectation valuesmolecular quantum dynamicstime dependent Schrödinger equationWigner functions

Mathematics Subject Classification ID

Numerical integration (65D30) Applications to the sciences (65Z05) Computational methods for problems pertaining to quantum theory (81-08) Semiclassical techniques, including WKB and Maslov methods applied to problems in quantum theory (81Q20) Phase-space methods including Wigner distributions, etc. applied to problems in quantum mechanics (81S30) Molecular physics (81V55)

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Cited in

(13)

• A generalization of the molecular dynamics method for calculating quantum-mechanical means
• Physical scales in the Wigner-Boltzmann equation
• Polyanalytic Toeplitz operators: isomorphisms, symbolic calculus and approximation of Weyl operators
• Approximation of semiclassical expectation values by symplectic Gaussian wave packet dynamics
• Discretising the Herman-Kluk propagator
• An invariant class of wave packets for the Wigner transform
• Corrections to Wigner type phase space methods
• Dimensional reductions for the computation of time-dependent quantum expectations
• Hamiltonian dynamics of semiclassical Gaussian wave packets in electromagnetic potentials
• Geometry and dynamics of Gaussian Wave packets and their Wigner transforms
• A new phase space density for quantum expectations
• Computing quantum dynamics in the semiclassical regime
• Semiclassical perturbations of single-degree-of-freedom Hamiltonian systems. I: Separatrix splitting

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