Acceleration of rovibrational spectrum calculations through sparsity techniques

The variational calculation of microwave or high-resolution rovibrational spectra is hampered by large memory requirements and long computation times. Simple sparsity techniques, the explicit account of symmetry, and different rotational basis functions have been employed to reduce these computation...

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Veröffentlicht in:	The Journal of chemical physics 2024-11, Vol.161 (20)
Hauptverfasser:	Das, Subhasish, Rauhut, Guntram
Format:	Artikel
Sprache:	eng
Schlagworte:	Basis functions Eigenvectors Hamiltonian functions Mathematical analysis Operators (mathematics) Rotational spectra
Online-Zugang:	Volltext
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