AI RESEARCH
Orbital Transformers for Predicting Wavefunctions in Time-Dependent Density Functional Theory
arXiv CS.LG
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ArXi:2603.03511v2 Announce Type: replace We aim to learn wavefunctions simulated by time-dependent density functional theory (TDDFT), which can be efficiently represented as linear combination coefficients of atomic orbitals. In real-time TDDFT, the electronic wavefunctions of a molecule evolve over time in response to an external excitation, enabling first-principles predictions of physical properties such as optical absorption, electron dynamics, and high-order response. However, conventional real-time TDDFT relies on time-consuming propagation of all occupied states with fine time steps.