366 citations · 1.5k across the 29 of their papers we have counts for
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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…
Combining linear interpolation with extrapolation methods in range-separated ensemble density-functional theory
Bruno Senjean, Erik D. Hedegård, Md. Mehboob Alam +2
The combination of a recently proposed linear interpolation method (LIM) [Senjean et al., Phys. Rev. A 92, 012518 (2015)], which enables the calculation of weight-independent excit…
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…