2 papers
physics.chem-ph2026
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…
physics.chem-ph2025
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…