相关论文: TBPLaS: a Tight-Binding Package for Large-scale Si…
We present the Materials Learning Algorithms (MALA) package, a scalable machine learning framework designed to accelerate density functional theory (DFT) calculations suitable for large-scale atomistic simulations. Using local descriptors…
We explore methods to use thermostatically controlled loads (TCLs), such as water heaters and air conditioners, to provide ancillary services by assisting in balancing generation and load. We show that by adding simple imbedded instructions…
Simulating many-body quantum systems on a classical computer is difficult due to the large number of degrees of freedom, causing the computational complexity to grow exponentially with system size. Tensor Networks (TN) is a framework that…
Molecular dynamics simulations play an increasingly important role in the rational design of (nano)-materials and in the study of biomacromolecules. However, generating input files and realistic starting coordinates for these simulations is…
We propose a simulation-based approach for performance modeling of parallel applications on high-performance computing platforms. Our approach enables full-system performance modeling: (1) the hardware platform is represented by an abstract…
The use of Bayesian adaptive designs for randomised controlled trials has been hindered by the lack of software readily available to statisticians. We have developed a new software package (Bayesian Adaptive Trials Simulator Software -…
\textit{Ab initio} pseudo-atomic orbital (PAO) Hamiltonians express the electronic structure of a solid in a compact, localized basis that spans the same Hilbert space as a conventional Slater--Koster tight-binding model, thereby providing…
The high-performance computing (HPC) community has recently seen a substantial diversification of hardware platforms and their associated programming models. From traditional multicore processors to highly specialized accelerators, vendors…
Relativistic spin effects drive subtle molecular phenomena ranging from intersystem crossing in photodynamic therapy to spin-mediated catalysis and high-resolution spectroscopy. These effects are described by the Pauli-Breit Hamiltonian,…
Bodge is a free and open-source Python package for constructing large-scale real-space tight-binding models for calculations in condensed matter physics. "Large-scale" means that it should remain performant even for lattices with millions…
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…
An early-stage version of simulation package is developed for electronic structure calculation and dynamics of atom process in large-scale systems, particularly, nm-scale or 10nm-scale systems. We adopted the Extensible Markup Language…
We present an open source Python library for simulating overlapping (i.e., blended) images of galaxies and performing self-consistent comparisons of detection and deblending algorithms based on a suite of metrics. The package, named…
Triply periodic minimal surfaces (TPMS) are a class of metamaterials with a variety of applications and well-known primitive morphologies. We present a new method for discovering novel microscale TPMS structures with exceptional…
Recent advances in stochastic optimization have yielded the interacting particle Langevin algorithm (IPLA), which leverages the notion of interacting particle systems (IPS) to efficiently sample from approximate posterior densities. This…
Using dimensionally reduced models for the numerical simulation of thin objects is highly attractive as this reduces the computational work substantially. The case of narrow thin elastic bands is considered and a convergent finite element…
Time series processing and feature extraction are crucial and time-intensive steps in conventional machine learning pipelines. Existing packages are limited in their applicability, as they cannot cope with irregularly-sampled or…
An efficient numerical method is developed using the matrix product formalism for computing the properties at finite energy densities in one-dimensional (1D) many-body localized (MBL) systems. Arguing that any efficient (possibly quantum)…
Controlling the interaction graph between spins or qubits in a quantum simulator allows user-controlled tailoring of native interactions to achieve a target Hamiltonian. The flexibility of engineering long-ranged phonon-mediated spin-spin…
We provide a dynamic programming algorithm for the monitoring of a fragment of Timed Propositional Temporal Logic (TPTL) specifications. This fragment of TPTL, which is more expressive than Metric Temporal Logic, is characterized by…