3 papers
physics.chem-ph2026
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…
physics.chem-ph2025
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…
cond-mat.str-el2022
Efficient adiabatic connection approach for strongly correlated systems. Application to singlet-triplet gaps of biradicals
Daria Drwal, Pavel Beran, Michał Hapka +4
Strong correlation can be essentially captured with multireference wavefunction methods such as complete active space self-consistent field (CASSCF) or density matrix renormalizati…