102 citations · 263 across the 3 of their papers we have counts for
5 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…
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…