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First-principles density functional theory (DFT) with plane wave (PW) basis set is the most widely used method in quantum mechanical material simulations due to its advantages in accuracy and universality. However, a perceived drawback of PW-based DFT calculations is their substantial computational cost and memory usage, which currently limits their ability to simulate large-scale complex systems containing thousands of atoms. This situation is exacerbated in the new Sunway supercomputer, where each process is limited to a mere 16 GB of memory. Herein, we present a novel parallel implementation of plane wave density functional theory on the new Sunway supercomputer (PWDFT-SW). PWDFT-SW fully extracts the benefits of Sunway supercomputer by extensively refactoring and calibrating our algorithms to align with the system characteristics of the Sunway system. Through extensive numerical experiments, we demonstrate that our methods can substantially decrease both computational costs and memory usage. Our optimizations translate to a speedup of 64.8x for a physical system containing 4,096 silicon atoms, enabling us to push the limit of PW-based DFT calculations to large-scale systems containing 16,384 carbon atoms.

The performance gap between memory and processor has grown rapidly. Consequently, the energy and wall-clock time costs associated with moving data between the CPU and main memory predominate the overall computational cost. The Processing-in-Memory (PIM) paradigm emerges as a promising architecture that mitigates the need for extensive data movements by strategically positioning computing units proximate to the memory. Despite the abundant efforts devoted to building a robust and highly-available PIM system, identifying PIM-friendly segments of applications poses significant challenges due to the lack of a comprehensive tool to evaluate the intrinsic memory access pattern of the segment. To tackle this challenge, we propose A$^3$PIM: an Automated, Analytic and Accurate Processing-in-Memory offloader. We systematically consider the cross-segment data movement and the intrinsic memory access pattern of each code segment via static code analyzer. We evaluate A$^3$PIM across a wide range of real-world workloads including GAP and PrIM benchmarks and achieve an average speedup of 2.63x and 4.45x (up to 7.14x and 10.64x) when compared to CPU-only and PIM-only executions, respectively., Comment: 6 pages, 4 figures, accepted for presentation at Design, Automation and Test in Europe Conference | The European Event for Electronic System Design & Test (DATE 2024), conference to be held in March 2024

Efficient numerical methods are promising tools for delivering unique insights into the fascinating properties of physics, such as the highly frustrated quantum many-body systems. However, the computational complexity of obtaining the wave functions for accurately describing the quantum states increases exponentially with respect to particle number. Here we present a novel convolutional neural network (CNN) for simulating the two-dimensional highly frustrated spin-$1/2$ $J_1-J_2$ Heisenberg model, meanwhile the simulation is performed at an extreme scale system with low cost and high scalability. By ingenious employment of transfer learning and CNN's translational invariance, we successfully investigate the quantum system with the lattice size up to $24\times24$, within 30 million cores of the new generation of sunway supercomputer. The final achievement demonstrates the effectiveness of CNN-based representation of quantum-state and brings the state-of-the-art record up to a brand-new level from both aspects of remarkable accuracy and unprecedented scales., Comment: This paper reviews the technical details of calculating spin-1/2 J1-J2 model using convolutional neural network ansatz on Sunway Supercomputer