RT-TDDFT
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Related Articles from SNS
A Unified Heterogeneous Implementation of Numerical Atomic Orbitals-Based Real-Time TDDFT within the ABACUS Package
Announce Type: replace-cross Abstract: 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 the ABACUS package. We introduce three co-designed abstraction layers, including unified data containers, unified linear algebra operators, and unified grid integration interfaces. These layers collectively accelerate the two most demanding parts of NAO-based RT-TDDFT: explicit...