596 citations · 924 across the 12 of their papers we have counts for
4 papers · 1 filter
Ab initio Modeling of MoS2/Oxide Device Interfaces with Machine Learned Electronic Structures
Manasa Kaniselvan, Mauro Dossena, Denghui Lu +4
We introduce a new ab initio approach to simulate semiconductor devices that integrates scalable machine-learned (ML) electronic structure models with an advanced quantum transport…
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…
ABACUS: An Electronic Structure Analysis Package for the AI Era
Weiqing Zhou, Daye Zheng, Qianrui Liu +55
ABACUS (Atomic-orbital Based Ab-initio Computation at USTC) is an open-source software for first-principles electronic structure calculations and molecular dynamics simulations. It…
Atomistic Mechanism of Phase Transition in Shock Compressed Gold Revealed by Deep Potential
Bo Chen, Qiyu Zeng, Han Wang +4
A detailed understanding of the material response to rapid compression is challenging and demanding. For instance, the element gold under dynamic compression exhibits complex phase…