3 papers
physics.chem-ph2026
Fast and Accurate Excitation Energies from Density Matrix Renormalization Group Calculations Improved by Machine Learning
Pavlo Golub, Libor Veis
An estimation of optoelectronic properties is a crucial necessity and an ongoing challenge in modern functional material science. This involves accurate accessing of ground and exc…
physics.chem-ph2025
Correcting basis set incompleteness in wave function correlation energy by dressing electronic Hamiltonian with an effective short-range interaction
Michał 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, Vojtěch Vlček +1
Accurate electronic structure calculations are essential in modern materials science, but strongly correlated systems pose a significant challenge due to their computational cost.…