Xuan Zhang, Haiyang Yu, Chengdong Wang, Jacob Helwig, Shuiwang Ji, Xiaofeng Qian

Orbital Transformers for Predicting Wavefunctions in Time-Dependent Density Functional Theory

arXiv:2603.03511v1 Announce Type: new Abstract: We aim to learn wavefunctions simulated by time-dependent density functional theory (TDDFT), which can be efficiently represented as linear combination …