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Related Experiment Video

Updated: May 17, 2026

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Published on: June 8, 2018

A Cartesian classical second-quantized many-electron Hamiltonian, for use with the semiclassical initial value

Bin Li¹, William H Miller

¹Department of Chemistry and K. S. Pitzer Center for Theoretical Chemistry, University of California, Berkeley, California 94720-1460, USA.

The Journal of Chemical Physics

|October 23, 2012

Summary

This summary is machine-generated.

A new classical model improves semiclassical (SC) calculations using an initial value representation (IVR) for many-electron systems. This method provides exact results for systems with one-electron terms and accurate energy spectra for more complex systems.

Related Experiment Videos

Last Updated: May 17, 2026

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Published on: June 8, 2018

Area of Science:

Quantum Chemistry
Computational Physics
Theoretical Chemistry

Background:

Classical models are crucial for understanding quantum systems.
Previous semiclassical methods using action-angle variables had limitations.

Purpose of the Study:

To present a new classical model for the many-electron Hamiltonian.
To enhance the utility of semiclassical (SC) calculations with an initial value representation (IVR).

Main Methods:

Developed a general second-quantized many-electron Hamiltonian in Cartesian coordinates and momenta.
Applied the semiclassical initial value representation (SC-IVR) to the new Hamiltonian.
Analyzed systems with one-electron terms and two-electron interactions.

Main Results:

The SC-IVR yields exact results for the propagator and transition probabilities when only one-electron terms are included.
The new model shows good accuracy for SC-IVR transition probabilities in systems with two-electron interactions for moderate times.
Accurate energy spectra were obtained for electronic systems using the SC-IVR.

Conclusions:

The new classical model significantly improves SC-IVR calculations for many-electron systems.
The approach offers a more practical and accurate method for determining electronic properties.
This work advances semiclassical methods in quantum chemistry and physics.