194 citations · 835 across the 11 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…
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…
Spin-adapted Matrix Product States and Operators
Sebastian Keller, Markus Reiher
Matrix product states (MPSs) and matrix product operators (MPOs) allow an alternative formulation of the density matrix renormalization group algorithm introduced by White. Here, w…
New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation
Stefan Knecht, Erik Donovan Hedegård, Sebastian Keller +5
Reliable quantum chemical methods for the description of molecules with dense-lying frontier orbitals are needed in the context of many chemical compounds and reactions. Here, we r…
Self-Consistent Embedding of Density-Matrix Renormalization Group Wavefunctions in a Density Functional Environment
Thomas Dresselhaus, Johannes Neugebauer, Stefan Knecht +3
We present the first implementation of a density matrix renormalization group algorithm embedded in an environment described by density functional theory. The frozen density embedd…
Determining Factors for the Accuracy of DMRG in Chemistry
Sebastian F. Keller, Markus Reiher
The Density Matrix Renormalization Group (DMRG) algorithm has been a rising star for the accurate ab initio exploration of Born-Oppenheimer potential energy surfaces in theoretical…