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4 papers · 2 filters
High-quality Nano-patterning of Oxide Interfaces Using Transferred Gold Mask
Qing Xiao, Yanling Liu, Changjian Ma +7
Complex oxide interfaces, such as and based heterostructures, host rich correlated phenomena with strong potential for advanced device applicat…
Implementation of the hybrid exchange-correlation functionals in the SIESTA code
Yann Pouillon, Bill Clintone Oyomo, James Sifuna +6
We present an efficient and accurate implementation of hybrid exchange-correlation (XC) functionals in the SIESTA code, enabling large-scale simulations based on Hartree-Fock-type…
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…
Electronic procrystalline state in moire structures
Hui Guo, Zihao Huang, Yixuan Gao +15
Solid state materials can display varieties of atomic structural orders ranging from crystalline to amorphous, underlying their properties and diverse functionalities. Procrystal h…