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physics.chem-ph2026
An Efficient On-the-Fly Nonadiabatic Coupling Framework Integrated into CP2K
Xiaoke He, Hsiao-Yi Tsai, Ziwei Chai +3
Nonadiabatic molecular dynamics (NAMD) is widely used to describe hot electron relaxation and nonradiative recombination processes, but high computational costs limit its applicati…
physics.chem-ph2026
Stable, Fast, and Accurate Kohn-Sham Inversion in Gaussian Basis for Open Shell Molecular and Condensed Phase Systems via Density Matrix Penalization
Ziwei Chai, Sandra Luber
Here we present a density matrix based KS inversion method formulated entirely within a Gaussian basis representation to optimize a KS potential matrix that reproduces a target ele…