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September 29, 2025Journal of Chemical Theory and Computation

A Grid-Based Gauge-Invariant Non-Perturbative Solution of the Schrödinger Equation for Diatomic Molecules in Strong Magnetic Fields

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The non-perturbative solution computes rovibrational spectra of diatomic molecules in strong magnetic fields, enabling broader applications in quantum mechanics.
Validation of the implementation shows accurate results for the 2D single electron GaAs quantum dot in various magnetic field strengths.
The formalism employs a diagonalization-based algorithm adaptable to any binding potential on a grid, enhancing computational flexibility.
This work marks the first application of the Wilson Hamiltonian for computing molecular spectra in diverse magnetic field strengths and configurations.

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Implication

This analysis demonstrates the rovibrational spectra in diatomic molecules under magnetic fields, suggesting novel computational methods for quantum mechanics.

Cite This Study

Yenugu et al. (2025) studied this question.

synapsesocial.com/papers/68da58e0c1728099cfd117c3 https://doi.org/10.1021/acs.jctc.5c00972

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Implication

This analysis demonstrates the rovibrational spectra in diatomic molecules under magnetic fields, suggesting novel computational methods for quantum mechanics.

A Grid-Based Gauge-Invariant Non-Perturbative Solution of the Schrödinger Equation for Diatomic Molecules in Strong Magnetic Fields

Key Points

Discussion

Implication

Cite This Study

A Grid-Based Gauge-Invariant Non-Perturbative Solution of the Schrödinger Equation for Diatomic Molecules in Strong Magnetic Fields

Key Points

Discussion

Implication

Cite This Study

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