366 citations · 1.5k across the 29 of their papers we have counts for
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An efficient relativistic density-matrix renormalization group implementation in a matrix-product formulation
Stefano Battaglia, Sebastian Keller, Stefan Knecht
We present an implementation of the relativistic quantum-chemical density matrix renormalization group (DMRG) approach based on a matrix-product formalism. Our approach allows us t…
Generalized Pauli constraints in small atoms
Christian Schilling, Murat Altunbulak, Stefan Knecht +5
The natural occupation numbers of fermionic systems are subject to non-trivial constraints, which include and extend the original Pauli principle. A recent mathematical breakthroug…
Combining extrapolation with ghost interaction correction in range-separated ensemble density functional theory for excited states
Md. Mehboob Alam, Killian Deur, Stefan Knecht +1
The extrapolation technique of Savin [J. Chem. Phys. 140, 18A509 (2014)], which was initially applied to range-separated ground-state-density-functional Hamiltonians, is adapted in…
Excited state characterization of carbonyl containing carotenoids: a comparison between single and multireference descriptions
Riccardo Spezia, Stefan Knecht, Benedetta Mennucci
Carotenoids can play multiple roles in biological photoreceptors thanks to their rich photophysics. In the present work, we have investigated six of the most common carbonyl contai…
Laplace-transformed multi-reference second-order perturbation theories in the atomic and active molecular orbital basis
Benjamin Helmich-Paris, Stefan Knecht
In the present article, we show how to formulate the partially contracted n-electron valence second order perturbation theory (NEVPT2) energies in the atomic and active molecular o…