768 citations · 8.4k across the 115 of their papers we have counts for
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Four-Component Density Matrix Renormalization Group
Stefan Knecht, Ors Legeza, Markus Reiher
We present the first implementation of the relativistic quantum chemical two- and four-component density matrix renormalization group algorithm that includes a variational descript…
Unravelling the quantum-entanglement effect of noble gas coordination on the spin ground state of CUO
Pawel Tecmer, Katharina Boguslawski, Ors Legeza +1
The accurate description of the complexation of the CUO molecule by Ne and Ar noble gas matrices represents a challenging task for present-day quantum chemistry. Especially, the ac…
Orbital entanglement in bond-formation processes
Katharina Boguslawski, Pawel Tecmer, Gergely Barcza +2
The accurate calculation of the (differential) correlation energy is central to the quantum chemical description of bond-formation and bond-dissociation processes. In order to esti…
An efficient implementation of two-component relativistic exact-decoupling methods for large molecules
Daoling Peng, Nils Middendorf, Florian Weigend +1
We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relati…