87 citations · 274 across the 20 of their papers we have counts for
22 papers
First-order Degenerate Symmetry-Adapted Perturbation Theory
Dominik Cieśliński, Tijs Karman, Anthony Scemama +2
Degenerate electronic states govern the photophysics of excimers and the molecular dynamics near conical intersections. In regions where potential energy surfaces are degenerate or…
Dynamic electron correlation energy for multireference wavefunction methods from one- and two-electron reduced density matrices
Michał Hapka, Aleksandra Tucholska, Katarzyna Pernal
Efficiently recovering dynamic correlation in strongly correlated systems without incurring prohibitive computational costs remains a central challenge in quantum chemistry. In thi…
Why Projection-Based DMRG-in-DFT Cannot Be Exact, Even with the Exact Exchange-Correlation Functional
Enzo Monino, Daria Drwal, Michał Hapka +2
We establish the theoretical foundations for embedding a correlated wave function in an environment formed by Kohn-Sham orbitals. We show that introducing an approximation which eq…
Optimally Tuned Multiconfigurational Short-Range DFT for Linear Response Properties
Michał Hapka, Katarzyna Pernal, Ewa Pastorczak
Multiconfigurational short-range density functional theory (MC-srDFT) rigorously combines ground state wavefunction theory with DFT. Unlike single-reference range-separated hybrid…
Projection-based DMRG-in-DFT embedding corrected by non-additive exchange-correlation
Enzo Monino, Daria Drwal, Pavel Beran +3
The projection-based wave function (WF)-in-DFT embedding enables an efficient description of both the energetics and properties of large and complex chemical systems, with accuracy…
First-Order Symmetry-Adapted Perturbation Theory with Double Exchange for Multireference Systems
Dominik Cieśliński, Michał Przybytek, Grzegorz Chałasiński +1
We extend first-order multiconfigurational symmetry-adapted perturbation theory, SAPT(MC), [Hapka M. et al. JCTC, 2021, 17], to account for double-exchange effects, where up to two…