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physics.comp-ph2026
Nonadiabatic Molecular Dynamics on Real-time Excited-State Surfaces via Machine Learning Hamiltonians
Changwei Zhang, Yang Zhong, Zhi-Guo Tao +6
Simulating the coupled, nonequilibrium dynamics of electrons and nuclei is a central challenge in chemistry, physics, and materials science, governing phenomena from photocatalysis…
math.NA2026
The Convergence and Error Analysis of Coordinate Descent Methods with Compression for Full Configuration Interaction
Yingzhou Li, Qiang Wu
We study the effect of compression in Coordinate Descent Full Configuration Interaction (CDFCI) within an unconstrained optimization formulation of the full configuration interacti…