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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…
physics.chem-ph2026
Systematically Improvable Numerical Atomic Orbital Basis Using Contracted Truncated Spherical Waves
Yike Huang, Zuxin Jin, Linfeng Zhang +3
To solve the Kohn-Sham equation within the framework of density functional theory, we develop a scheme to construct numerical atomic orbital (NAO) basis sets by contracting truncat…