5 papers
MALOQ: Massively Accelerated Learning of Operators for Quantum Transport
Manasa Kaniselvan, Alexander Maeder, Denghui Lu +2
Machine-learned (ML) operator models can be trained to predict density functional theory (DFT) Hamiltonian/density matrices at significantly reduced computational cost, thus extend…
Optimizing Semiconductor Device Simulations through Low-Precision Arithmetic
Alexander Maeder, Denghui Lu, Nicolas Vetsch +6
Architectural changes in GPUs, especially the promotion of low-precision computational units, pose significant challenges to traditional, FP64-based high-performance computing (HPC…
EmuGEMM: Fused Tensor Core Kernels for Precision Emulation in Matrix Multiplication
Denghui Lu, Alexander Maeder, Mathieu Luisier +1
Modern GPUs devote an increasing silicon budget to low-precision matrix-multiplication units, widening the precision-throughput gap for scientific computing workloads. Ozaki Scheme…
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…