Regularized and Opposite Spin-Scaled Functionals from Møller–Plesset Adiabatic Connection─ Higher Accuracy at Lower Cost
Noncovalent interactions (NCIs) play a crucial role in biology, chemistry, material science,
and everything in between. To improve pure quantum-chemical simulations of NCIs, we …
and everything in between. To improve pure quantum-chemical simulations of NCIs, we …
Density Functional Response Calculations of Dispersion Coefficients C6 and C9 of Closed- and Open-Shell Systems
Dipole polarizabilities and C 6 and C 9 dispersion coefficients are computed for closed-and
open-shell atoms and molecules, using dynamic (time-dependent) density functional (TD …
open-shell atoms and molecules, using dynamic (time-dependent) density functional (TD …
Dispersion with fixed diagonal matrices: Exchange energy correction and an assessment of the Becke–Roussel exchange hole
T Weckman - The Journal of Chemical Physics, 2025 - pubs.aip.org
An exchange-correction to the fixed diagonal matrices (FDM) method is introduced to
improve accuracy when employing a single reference wavefunction. In addition, the …
improve accuracy when employing a single reference wavefunction. In addition, the …
The Strong Interaction Limit of the Møller-Plesset Adiabatic Connection: From Theory to Applications
KJ Daas - 2024 - research.vu.nl
All the information needed to describe chemical reactions can be obtained by solving the
time dependent Schrödinger equation. However, this is only viable for the smallest of …
time dependent Schrödinger equation. However, this is only viable for the smallest of …