109 citations · 445 across the 8 of their papers we have counts for
9 papers
Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple
Stefan Knecht, Michal Repisky, Hans Jørgen Aagaard Jensen +1
Based on self-consistent field (SCF) atomic mean-field (amf) quantities, we present two simple, yet computationally efficient and numerically accurate matrix-algebraic approaches t…
Multiconfigurational Short-Range Density-Functional Theory for Open-Shell Systems
Erik Donovan Hedegård, Julien Toulouse, Hans Jørgen Aagaard Jensen
Many chemical systems cannot be described by quantum chemistry methods based on a singlereference wave function. Accurate predictions of energetic and spectroscopic properties requ…
A quantum-mechanical perspective on linear response theory within polarizable embedding
Nanna Holmgaard List, Patrick Norman, Jacob Kongsted +1
The derivation of linear response theory within polarizable embedding is carried out from a rigorous quantum-mechanical treatment of a composite system. Two different subsystem dec…
Linear interpolation method in ensemble Kohn-Sham and range-separated density-functional approximations for excited states
Bruno Senjean, Stefan Knecht, Hans Jørgen Aa. Jensen +1
Gross-Oliveira-Kohn density functional theory (GOK-DFT) for ensembles is in principle very attractive, but has been hard to use in practice. A novel, practical model based on GOK-D…
Density Matrix Renormalization Group with Efficient Dynamical Electron Correlation Through Range Separation
Erik Donovan Hedegård, Stefan Knecht, Jesper Skau Kielberg +2
We present a new hybrid multiconfigurational method based on the concept of range-separation that combines the density matrix renormalization group approach with density functional…
Assessment of Charge-Transfer Excitations in Organic Dyes obtained from TD-srDFT Based on Long-Range MP2 and MCSCF Wave Functions
Erik D. Hedegård, Frank Heiden, Stefan Knecht +2
Charge transfer excitations can be described within TD-DFT, not only by means of long-range corrected exchange functionals but also with a combination of wave function theory and T…
Alternative separation of exchange and correlation energies in range-separated density-functional perturbation theory
Yann Cornaton, Alexandrina Stoyanova, Hans Jørgen Aa. Jensen +1
An alternative separation of short-range exchange and correlation energies is used in the framework of second-order range-separated density-functional perturbation theory. This alt…
Multi-configuration time-dependent density-functional theory based on range separation
Emmanuel Fromager, Stefan Knecht, Hans Jørgen Aa. Jensen
Multi-configuration range-separated density-functional theory is extended to the time-dependent regime. An exact variational formulation is derived. The approximation, which consis…
A multiconfigurational hybrid density-functional theory
Kamal Sharkas, Andreas Savin, Hans Jørgen Aa. Jensen +1
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approx…