Symmetrical windowing for quantum states

By Sharon M Midgley

The quasi-classical (QC) approach embodies a simple methodology, based purely on classical mechanics, for modeling transitions between quantum states in atomic and molecular dynamics (MD) simulation. In the standard quasiclassical

trajectory (QCT) simulation 4], molecular vibrational and/or rotational degrees of freedom (DOFs) are expressed in terms of classical actionangle variables, the action variables being classical generalized momenta serving as the classical analogues of the vibrational and/or rotational quantum numbers. "Quantization" is then accomplished by initializing classical trajectories

with integer values of the action variables-i.e., at the quantum energy level of the initial state-and the final distribution of quantum states is obtained by accumulating the values of the classical action variables in "bins" (or histograms) of unit-width centered about the integer quantum values corresponding to the accessible quantum states.

• Format: Paperback
• Language: English
• ISBN: 997277886X
• ISBN13: 9789972778865
• Release Date: August 2023
• Publisher: Maryam Publisher
• Length: 124 Pages
• Weight: 0.39 lbs.
• Dimensions: 0.3" x 6.0" x 9.0"