Related papers: TBPLaS 2.0: a Tight-Binding Package for Large-scal…
TBPLaS is an open-source software package for the accurate simulation of physical systems with arbitrary geometry and dimensionality utilizing the tight-binding (TB) theory. It has an intuitive object-oriented Python application interface…
The past years have witnessed impressive advances in electronic structure calculation, especially in the complexity and size of the systems studied, as well as in computation time. Linear scaling methods based on empirical tight-binding…
We present the Tight-Binding Studio (TBStudio) software package for calculating tight-binding Hamiltonian from a set of Bloch energy bands obtained from first principle theories such as density functional theory, Hartree-Fock calculations…
We present release 2.0 of the ALPS (Algorithms and Libraries for Physics Simulations) project, an open source software project to develop libraries and application programs for the simulation of strongly correlated quantum lattice models…
Recommendation algorithms that incorporate techniques from deep learning are becoming increasingly popular. Due to the structure of the data coming from recommendation domains (i.e., one-hot-encoded vectors of item preferences), these…
We present release 1.3 of the ALPS (Algorithms and Libraries for Physics Simulations) project, an international open source software project to develop libraries and application programs for the simulation of strongly correlated quantum…
Ultra-precision machining of metals, the breaking of nanowires under tensile stress and fracture of nanoscale materials are examples of technologically important processes which are both extremely difficult and costly to investigate…
Combinatorial algorithms such as those that arise in graph analysis, modeling of discrete systems, bioinformatics, and chemistry, are often hard to parallelize. The Combinatorial BLAS library implements key computational primitives for…
Furthering our understanding of many of today's interesting problems in plasma physics---including plasma based acceleration and magnetic reconnection with pair production due to quantum electrodynamic effects---requires large-scale kinetic…
We present an efficient approach to precisely simulate tight binding models with optical lattices, based on programmable digital-micromirror-device (DMD) techniques. Our approach consists of a subroutine of Wegner-flow enabled precise…
Classical simulations of protein flexibility remain computationally expensive, especially for large proteins. A few years ago, we developed a fast method for predicting protein structure fluctuations that uses a single protein model as the…
Traditional simulations on High-Performance Computing (HPC) systems typically involve modeling very large domains and/or very complex equations. HPC systems allow running large models, but limits in performance increase that have become…
GPUs have limited memory and it is difficult to train wide and/or deep models that cause the training process to go out of memory. It is shown in this paper how an open source tool called Large Model Support (LMS) can utilize a high…
Large language models (LLMs) face significant deployment challenges due to their massive computational demands. % While pruning offers a promising compression solution, existing methods suffer from two critical limitations: (1) They neglect…
Tensor computations--in particular tensor contraction (TC)--are important kernels in many scientific computing applications. Due to the fundamental similarity of TC to matrix multiplication (MM) and to the availability of optimized…
Topology optimization has emerged as a powerful and increasingly relevant strategy for enhancing the flexibility and efficiency of power system operations. However, solving these problems is computationally demanding due to their…
Since the release of GPT2-1.5B in 2019, the large language models (LLMs) have evolved from specialized deep models to versatile foundation models. While demonstrating remarkable zero-shot ability, the LLMs still require fine-tuning on local…
Simulations with high accuracy are an essential part of scientific research to accelerate the innovation process. They are especially useful for finding novel approaches or optimizing existing methods. Today, powerful software tools are…
Molecular simulation is a scientific tool dealing with challenges in material science and biology. This is reflected in a permanent development and enhancement of algorithms within scientific simulation packages. Here, we present…
We present a scalable scheme to design optimized soft pulses and pulse sequences for coherent control of interacting quantum many-body systems. The scheme is based on the cluster expansion and the time dependent perturbation theory…