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 scheme, allowing to significantly reduce the size of the basis set and the number of grid points compared to the usual direct product scheme. Cover design by David Lauvergnat. More information can be found in the Research Article by David Lauvergnat and André Nauts.