2 papers
cond-mat.mtrl-sci2026
A Unified Heterogeneous Implementation of Numerical Atomic Orbitals-Based Real-Time TDDFT within the ABACUS Package
Taoni Bao, Yuanbo Li, Zichao Deng +6
We present a unified heterogeneous computing framework for real-time time-dependent density functional theory (RT-TDDFT) based on numerical atomic orbitals (NAOs), implemented in t…
cond-mat.mtrl-sci2026
Reversable phase transitions in ferroic two-dimensional Nb2O2I4 through optically excited coherent phonons
Chuanlin Liu, Dan Liu, Jie Guan +1
We investigate optically induced phase transitions in the two-dimensional (2D) ferroelectric (FE) material Nb2O2I4 using real-time time-dependent density functional theory (rt-TDDF…