264 citations · 2.6k across the 71 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…
Tensor Product Approximation (DMRG) and Coupled Cluster method in Quantum Chemistry
Örs Legeza, Thorsten Rohwedder, Reinhold Schneider +1
We present the Copupled Cluster (CC) method and the Density matrix Renormalization Grooup (DMRG) method in a unified way, from the perspective of recent developments in tensor prod…
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…
Excited states in poly-diacetylene chains: A Density-matrix-renormalization-group study
Gergely Barcza, William Barford, Florian Gebhard +1
We study theoretically poly-diacetylene chains diluted in their monomer matrix. We employ the density-matrix renormalization group method (DMRG) on finite chains to calculate the g…
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…