Unified Strong-Field Dynamics Simulations from Atoms to Heterostructures

Abstract:We present \textsc{TDSE-Z}, a high-performance open-source framework for strong-field quantum dynamics in atomic, molecular, and semiconductor effective-mass systems. The core engine implements a weak-form Galerkin discretisation of the Hermitian BenDaniel-Duke operator, $\hat{T}_{\mathrm{BDD}} = -\frac{1}{2}\nabla\cdot(m^{-1}(\mathbf{r})\nabla)$, on geometry-adapted B-spline meshes, supporting arbitrary potentials and customisable laser configurations in one to three dimensions. We validate the static position-dependent-mass (PDM) eigensolver through two stringent benchmarks: a comparison to the analytical Quesne PDM model and a $\text{GaAs/Al}_{0.3}\text{Ga}_{0.7}\text{As}$ double quantum well, where the exponential decay of computed tunnel splittings follows Wentzel-Kramers-Brillouin (WKB) theory at the sub-percent level. We further demonstrate the time-propagation engine on constant-mass systems, accurately reproducing high-harmonic generation (HHG) spectra in atomic benchmarks and confirming the importance of dimensionality in fully capturing the strong light-matter interaction. Our implementation demonstrates robust strong-scaling efficiency, maintaining performance across hundreds of CPU cores. While the static eigensolver currently supports optional GPU offloading, the time-propagation engine is CPU-optimised, providing a modular architecture for future expansion toward exascale quantum dynamics.

Quantum Physics (quant-ph); Atomic and Molecular Clusters (physics.atm-clus); Computational Physics (physics.comp-ph)

arXiv:2608.18472 [quant-ph]

(or arXiv:2608.18472v1 [quant-ph] for this version)

https://doi.org/10.48550/arXiv.2608.18472 Focus to learn more arXiv-issued DOI via DataCite (pending registration)

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