Cover Feature: Smolyak Scheme for solving the Schrödinger equation: Application to Malonaldehyde in Full Dimensionality (ChemPhysChem 21/2023)

The Cover Feature illustrates the quantum sparse grid approach used to compute the tunneling splitting of malonaldehyde. More precisely, it shows the delocalization of the wave function due to the presence of two equivalent minima on the potential energy surface. Our approach is based on the Smolyak...

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Veröffentlicht in:	Chemphyschem 2023-11, Vol.24 (21), p.n/a
Hauptverfasser:	Lauvergnat, David, Nauts, André
Format:	Artikel
Sprache:	eng
Schlagworte:	curvilinear coordinates malonaldehyde Potential energy quantum dynamics Schrodinger equation sparse grid tunneling splitting Wave functions
Online-Zugang:	Volltext
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