Vibrational heat-bath configuration interaction with semistochastic perturbation theory using harmonic oscillator or VSCF modals

Vibrational heat-bath configuration interaction (VHCI)—a selected configuration interaction technique for vibrational structure theory—has recently been developed in two independent works [J. H. Fetherolf and T. C. Berkelbach, J. Chem. Phys. 154, 074104 (2021); A. U. Bhatty and K. R. Brorsen, Mol. P...

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Veröffentlicht in:	The Journal of chemical physics 2023-11, Vol.159 (19)
Hauptverfasser:	Tran, Henry K., Berkelbach, Timothy C.
Format:	Artikel
Sprache:	eng
Schlagworte:	Accuracy Basis functions Computational efficiency Computing costs Configuration interaction Electronic structure Harmonic oscillators Perturbation theory Physics Potential energy Self consistent fields Sorting algorithms
Online-Zugang:	Volltext
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