6 papers
Dynamic electron correlation energy for multireference wavefunction methods from one- and two-electron reduced density matrices
MichaÅ 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, MichaÅ 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
MichaÅ 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 CieÅliÅski, MichaÅ Przybytek, Grzegorz ChaÅasiÅski +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…
Correcting basis set incompleteness in wave function correlation energy by dressing electronic Hamiltonian with an effective short-range interaction
MichaÅ Hapka, Aleksandra Tucholska, Marcin Modrzejewski +3
We propose a general approach to reducing basis set incompleteness error in electron correlation energy calculations. The correction is computed alongside the correlation energy in…