A New Strategy to Optimize Complex Absorbing Potentials for the Computation of Resonance Energies and Widths

Complex absorbing potentials (CAPs) are artificial potentials added to electronic Hamiltonians to make the wave function of metastable electronic states square-integrable. This makes the electronic-structure theory of resonances comparable to that of bound states, thus reducing the complexity of the...

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Veröffentlicht in:	Journal of chemical theory and computation 2024-02, Vol.20 (3), p.1096-1107
Hauptverfasser:	Gyamfi, Jerryman A., Jagau, Thomas-C.
Format:	Artikel
Sprache:	eng
Schlagworte:	Complexity Electron states Electronic structure Fixing Formic acid Hamiltonian functions Optimization Parameters Perturbation Quantum Electronic Structure Resonance Wave functions
Online-Zugang:	Volltext
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