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Orbitals are the areas outside of the atomic nucleus where electrons are most likely to reside. They are characterized by different energy levels, shapes, and three-dimensional orientations. The location of electrons is described most generally by a shell or principal energy level, then by a subshell within each shell, and finally, by individual orbitals found within the subshells.
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Updated: Feb 25, 2026

Measurement of Ultrafast Vibrational Coherences in Polyatomic Radical Cations with Strong-Field Adiabatic Ionization

Measurement of Ultrafast Vibrational Coherences in Polyatomic Radical Cations with Strong-Field Adiabatic Ionization

Published on: August 6, 2018

Efficient local-orbitals based method for ultrafast dynamics.

Max Boleininger¹, Andrew P Horsfield²

¹Department of Physics and Thomas Young Centre, Imperial College London, South Kensington Campus, London SW7 2AZ, United Kingdom.

The Journal of Chemical Physics

|August 3, 2017

Summary

This summary is machine-generated.

We developed an efficient computational method to simulate electron behavior in molecules exposed to electric fields. This new Gaussian tight binding model accurately predicts molecular properties at a lower computational cost.

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Area of Science:

Computational chemistry
Theoretical physics
Materials science

Background:

Ultrafast phenomena studies require direct access to electron dynamics.
Existing computational methods can be resource-intensive.

Purpose of the Study:

To present an efficient computational method for simulating electron evolution in molecules under time-dependent electric fields.
To improve upon standard self-charge-consistent tight binding models.

Main Methods:

Utilizing the Gaussian tight binding model.
Incorporating polarizable orbitals and self-consistent charge multipoles.
Applying the method to bithiophene, terthiophene, and tetrathiophene.

Main Results:

The Gaussian tight binding model accurately reproduces electrostatic and electrodynamic properties.
The model shows strong agreement with density-functional theory for time-dependent properties.
Achieved accurate simulations at a significantly reduced computational cost.

Conclusions:

The enhanced Gaussian tight binding model offers an efficient and accurate approach for simulating molecular electron dynamics.
This method provides a cost-effective alternative to traditional density-functional theory for studying ultrafast phenomena.