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Transcorrelated Density Matrix Renormalization Group
Alberto Baiardi, Markus Reiher
We introduce the transcorrelated Density Matrix Renormalization Group (tcDMRG) theory for the efficient approximation of the energy for strongly correlated systems. tcDMRG encodes…
Quantum Entanglement in Carbon-Carbon, Carbon-Phosphorus and Silicon-Silicon Bonds
Matthieu Mottet, Pawel Tecmer, Katharina Boguslawski +2
The chemical bond is an important local concept to understand chemical compounds and processes. Unfortunately, like most local concepts, the chemical bond and the bond order do not…
Optimized Unrestricted Kohn-Sham Potentials from Ab Initio Spin Densities
Katharina Boguslawski, Christoph R. Jacob, Markus Reiher
The reconstruction of the exchange-correlation potential from accurate ab initio electron densities can provide insights into the limitations of the currently available approximate…