This work presents a dynamic parallel distribution scheme for the Hartree-Fock exchange~(HFX) calculations based on the real-space NAO2GTO framework. The most time-consuming electron repulsion integrals~(ERIs) calculation is perfectly load-balanced with 2-level master-worker dynamic parallel scheme, the density matrix and the HFX matrix are both stored in the sparse format, the network communication time is minimized via only communicating the index of the batched ERIs and the final sparse matrix form of the HFX matrix. The performance of this dynamic scalable distributed algorithm has been demonstrated by several examples of large scale hybrid density-functional calculations on Tianhe-2 supercomputers, including both molecular and solid states systems with multiple dimensions, and illustrates good scalability.
MDcraft -- a modern molecular dynamics simulation package with machine learning potentials support
Joint Institute for High Temperatures of RAS（俄罗斯科学院高温研究所）；Dukhov Research Institute of Automatics（杜霍夫自动仪器研究 institute）；Moscow Institute of Physics and Technology（莫斯科物理技术学院）
ESPResSo++: A Fast and Extensible Molecular Simulation Package for Coarse-Grained Models
Johannes Gutenberg University of Mainz（约翰内斯·古腾堡美因茨大学）；Max Planck Computing and Data Facility（马克斯·普朗克计算与数据设施）；Independent researcher（独立研究者）；Heidelberg University（海德堡大学）；Institut de Ciència de Materials（材料科学研究所）；Max Planck Institute for Polymer Research（马克斯·普朗克聚合物研究所）；Los Alamos National Laboratory（洛斯阿拉莫斯国家实验室）
Massive-parallel Implementation of the Resolution-of-Identity Coupled-cluster Approaches in the Numeric Atom-centered Orbital Framework for Molecular Systems
Simulation package for solving dynamic diffraction problems in deformed crystals. Bragg, Laue geometry, asymmetric reflections, bend crystals, dislocations, crystals with arbitrary shapes, strain distributions and time dependent problems
SLAC National Accelerator Laboratory（斯坦福直线加速器中心）；National Centre for Nuclear Research（国家核研究中心）
