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The physics of a closed quantum mechanical system is governed by its Hamiltonian. However, in most practical situations, this Hamiltonian is not precisely known, and ultimately all there is are data obtained from measurements on the system.…
The Gyrokinetic Toroidal Code at Princeton (GTC-P) is a highly scalable and portable particle-in-cell (PIC) code. It solves the 5D Vlasov-Poisson equation featuring efficient utilization of modern parallel computer architectures at the…
We propose a thick-restart block Lanczos method, which is an extension of the thick-restart Lanczos method with the block algorithm, as an eigensolver of the large-scale shell-model calculations. This method has two advantages over the…
In this thesis, we develop multiscale models for particle simulations in population dynamics. These models are characterised by prescribing particle motion on two spatial scales: microscopic and macroscopic. At the microscopic level, each…
Many of the most performant deep learning models today in fields like language and image understanding are fine-tuned models that contain billions of parameters. In anticipation of workloads that involve serving many of such large models to…
We present BIFROST, an extended version of the GPU-accelerated hierarchical fourth-order forward symplectic integrator code FROST. BIFROST (BInaries in FROST) can efficiently evolve collisional stellar systems with arbitrary binary…
We present a parallel implementation of a direct solver for the Poisson's equation on extreme-scale supercomputers with accelerators. We introduce a chunked-pencil decomposition as the domain-decomposition strategy to distribute work among…
This paper addresses problems on the structural design of control systems taking explicitly into consideration the possible application to large-scale systems. We provide an efficient and unified framework to solve the following major…
The $\texttt{torch-choice}$ is an open-source library for flexible, fast choice modeling with Python and PyTorch. $\texttt{torch-choice}$ provides a $\texttt{ChoiceDataset}$ data structure to manage databases flexibly and…
We present the TRIQS library, a Toolbox for Research on Interacting Quantum Systems. It is an open-source, computational physics library providing a framework for the quick development of applications in the field of many-body quantum…
Large deep learning models have demonstrated strong ability to solve many tasks across a wide range of applications. Those large models typically require training and inference to be distributed. Tensor parallelism is a common technique…
As fusion energy devices advance, plasma simulations are crucial for reactor design. Our work extends BIT1 hybrid parallelization by integrating MPI with OpenMP and OpenACC, focusing on asynchronous multi-GPU programming. Results show…
Particle-in-Cell (PIC) Monte Carlo (MC) simulations are central to plasma physics but face increasing challenges on heterogeneous HPC systems due to excessive data movement, synchronization overheads, and inefficient utilization of multiple…
Can a scientific simulation system be physically consistent, interpretable by design, and scalable across regimes--all at once? Despite decades of progress, this trifecta remains elusive. Classical methods like Kinetic Monte Carlo ensure…
Large-scale quantum devices provide insights beyond the reach of classical simulations. However, for a reliable and verifiable quantum simulation, the building blocks of the quantum device require exquisite benchmarking. This benchmarking…
Training multimodal large language models (MLLMs) is challenged by both model and data heterogeneity. Existing systems redesign the training pipeline to address these challenges, but remain bound by a Pareto frontier between compute and…
This paper investigates the multiple-input-multiple-output (MIMO) massive unsourced random access in an asynchronous orthogonal frequency division multiplexing (OFDM) system, with both timing and frequency offsets (TFO) and non-negligible…
We describe a methodology for designing efficient parallel and distributed scientific software. This methodology utilizes sequences of mechanizable algebra--based optimizing transformations. In this study, we apply our methodology to the…
As the capabilities of code large language models (LLMs) continue to expand, their applications across diverse code intelligence domains are rapidly increasing. However, most existing datasets only evaluate limited application domains. To…
We present a first-principles computer code package (ABACUS) that is based on density functional theory and numerical atomic basis sets. Theoretical foundations and numerical techniques used in the code are described, with focus on the…