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physics.chem-ph2023★ 4 cited
Optimized basis sets for DMRG calculations of quantum chains of rotating water molecules
Tobias Serwatka, Pierre-Nicholas Roy
In this contribution, we employ a density matrix based optimization procedure to obtain customized basis functions to describe chains of rotating water molecules in interaction reg…
cond-mat.mes-hall2023
Quantum Criticality and Universal Behavior in Molecular Dipolar Lattices of Endofullerenes
Tobias Serwatka, Pierre-Nicholas Roy
Fullerene cages allow the confinement of single molecules and the construction of molecular assemblies whose properties strongly deviate from those of free species. In this work, w…