58 citations · 88 across the 4 of their papers we have counts for
4 papers
Compact sum-of-products form of the molecular electronic Hamiltonian based on canonical polyadic decomposition
Sudip Sasmal, Markus Schröder, Oriol Vendrell
We propose an approach to represent the second-quantized electronic Hamiltonian in a compact sum-of-products (SOP) form. The approach is based on the canonical polyadic decompositi…
State-resolved infrared spectrum of the protonated water dimer: Revisiting the characteristic proton transfer doublet peak
Henrik R. Larsson, Markus Schröder, Richard Beckmann +4
The infrared (IR) spectra of protonated water clusters encode precise information on the dynamics and structure of the hydrated proton. However, the strong anharmonic coupling and…
The coupling of the hydrated proton to its first solvation shell
Markus Schröder, Fabien Gatti, David Lauvergnat +2
The transfer of a hydrated proton between water molecules in aqueous solution is accompanied by the large-scale structural reorganization of the environment as the proton relocates…
High-dimensional Quantum Dynamics Study on Excitation-Specific Surface Scattering including Lattice Effects of a Five-Atoms Surface Cell
Qingyong Meng, Markus Schroeder, Hans-Dieter Meyer
In this work high-dimensional (21D) quantum dynamics calculations on mode-specific surface scattering of a carbon monoxide molecule on a copper (100) surface with lattice effects o…