iterative minimization 1optimization algorithms 1periodic solids 1planewave implementation 1reduced density matrix functional theory 1
From the 1 of 3 linked papers with an AI index.
3 papers
cond-mat.str-el2026
Iterative minimization in reduced density matrix functional theory for periodic systems
Kai Luo, Jingang Han, Peize Lin +3
The paper presents a basis‑independent, planewave implementation of reduced density matrix functional theory for periodic solids, using iterative minimization techniques to optimiz…
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.comp-ph2025
Applying Space-Group Symmetry to Speed up Hybrid-Functional Calculations within the Framework of Numerical Atomic Orbitals
Yu Cao, Min-Ye Zhang, Peize Lin +2
Building upon the efficient implementation of hybrid density functionals (HDFs) for large-scale periodic systems within the framework of numerical atomic orbital bases using the lo…