3 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-sci2025
Real-time time-dependent density functional theory simulations with range-separated hybrid functionals for periodic systems
Yuyang Ji, Haotian Zhao, Peize Lin +2
Real-time time-dependent density functional theory (RT-TDDFT) is a powerful approach for investigating various ultrafast phenomena in materials. However, most existing RT-TDDFT stu…
cond-mat.mtrl-sci2025
Hybrid Gauge Approach for Accurate Real-Time TDDFT Simulations with Numerical Atomic Orbitals
Haotian Zhao, Lixin He
Ultrafast real-time dynamics are critical for understanding a broad range of physical processes. Real-time time-dependent density functional theory (rt-TDDFT) has emerged as a powe…