2 papers
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…
physics.chem-ph2024
Quantum Chemical Density Matrix Renormalization Group Method Boosted by Machine Learning
Pavlo Golub, Chao Yang, VojtÄch VlÄek +1
Accurate electronic structure calculations are essential in modern materials science, but strongly correlated systems pose a significant challenge due to their computational cost.…