213 citations · 461 across the 4 of their papers we have counts for
4 papers
Accurate ab initio spin densities
Katharina Boguslawski, Konrad H. Marti, Örs Legeza +1
We present an approach for the calculation of spin density distributions for molecules that require very large active spaces for a qualitatively correct description of their electr…
Construction of CASCI-type wave functions for very large active spaces
Katharina Boguslawski, Konrad H. Marti, Markus Reiher
We present a procedure to construct a configuration-interaction expansion containing arbitrary excitations from an underlying full-configuration-interaction-type wave function defi…
Quantum information analysis of electronic states at different molecular structures
G. Barcza, Ö. Legeza, K. H. Marti +1
We have studied transition metal clusters from a quantum information theory perspective using the density-matrix renormalization group (DMRG) method. We demonstrate the competition…
Complete-Graph Tensor Network States: A New Fermionic Wave Function Ansatz for Molecules
Konrad H Marti, Bela Bauer, Markus Reiher +2
We present a new class of tensor network states that are specifically designed to capture the electron correlation of a molecule of arbitrary structure. In this ansatz, the electro…