Computing Expectation Values for Molecular Quantum Dynamics

DOI10.1137/090770461zbMath1211.81104OpenAlexW1979314326WikidataQ57981936 ScholiaQ57981936MaRDI QIDQ3168801

Susanna Röblitz, Caroline Lasser

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

time dependent Schrödinger equationexpectation valuesWigner functionsmolecular quantum dynamics

Mathematics Subject Classification ID

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) Applications to the sciences (65Z05) Molecular physics (81V55) Numerical integration (65D30)

Related Items (9)

Computing quantum dynamics in the semiclassical regime ⋮ Hamiltonian dynamics of semiclassical Gaussian wave packets in electromagnetic potentials ⋮ Discretising the Herman-Kluk propagator ⋮ An invariant class of wave packets for the Wigner transform ⋮ Physical scales in the Wigner-Boltzmann equation ⋮ Geometry and dynamics of Gaussian wave packets and their Wigner transforms ⋮ Approximation of semiclassical expectation values by symplectic Gaussian wave packet dynamics ⋮ A New Phase Space Density for Quantum Expectations ⋮ Polyanalytic Toeplitz operators: isomorphisms, symbolic calculus and approximation of Weyl operators

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