366 citations · 1.5k across the 29 of their papers we have counts for
4 papers · 2 filters
Second-Order Self-Consistent-Field Density-Matrix Renormalization Group
Yingjin Ma, Stefan Knecht, Sebastian Keller +1
We present a matrix-product state (MPS)-based quadratically convergent density-matrix renormalization group self-consistent-field (DMRG-SCF) approach. Following a proposal by Werne…
A nonorthogonal state-interaction approach for matrix product state wave functions
Stefan Knecht, Sebastian Keller, Jochen Autschbach +1
We present a state-interaction approach for matrix product state (MPS) wave functions in a nonorthogonal molecular orbital basis. Our approach allows us to calculate for example tr…
Multi-reference perturbation theory with Cholesky decomposition for the density matrix renormalization group
Leon Freitag, Stefan Knecht, Celestino Angeli +1
We present a second-order N-electron valence state perturbation theory (NEVPT2) based on a density matrix renormalization group (DMRG) reference wave function that exploits a Chole…
Ghost interaction correction in ensemble density-functional theory for excited states with and without range separation
Md. Mehboob Alam, Stefan Knecht, Emmanuel Fromager
Ensemble density-functional theory (eDFT) suffers from the so-called "ghost interaction" error when approximate exchange-correlation functionals are used. In this work, we present…