194 citations · 835 across the 11 of their papers we have counts for
11 papers
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…
Interfacial exchange interactions and magnetism of Ni2MnAl/Fe bilayers
Rocio Yanes, Eszter Simon, Sebastian Keller +4
Based on a multi-scale calculations, combining ab-initio methods with spin dynamics simulations, we perform a detailed study of the magnetic behavior of Ni2MnAl/Fe bilayers. Our si…
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…
An Efficient Matrix Product Operator Representation of the Quantum-Chemical Hamiltonian
Sebastian Keller, Michele Dolfi, Matthias Troyer +1
We describe how to efficiently construct the quantum chemical Hamiltonian operator in matrix product form. We present its implementation as a density matrix renormalization group (…
Pair Correlations in Doped Hubbard Ladders
Michele Dolfi, Bela Bauer, Sebastian Keller +1
Hubbard ladders are an important stepping stone to the physics of the two-dimensional Hubbard model. While many of their properties are accessible to numerical and analytical techn…
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…
Matrix Product State applications for the ALPS project
Michele Dolfi, Bela Bauer, Sebastian Keller +5
The density-matrix renormalization group method has become a standard computational approach to the low-energy physics as well as dynamics of low-dimensional quantum systems. In th…
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…