Related papers: Implementation of high-precision computation capab…
Yade is an extensible open-source framework for discrete numerical models, focused on the Discrete Element Method. The computation parts are written in c++ using a flexible object model and allowing independent implementation of new…
We introduce Yao, an extensible, efficient open-source framework for quantum algorithm design. Yao features generic and differentiable programming of quantum circuits. It achieves state-of-the-art performance in simulating small to…
In this article, a new generic higher-order finite-element framework for massively parallel simulations is presented. The modular software architecture is carefully designed to exploit the resources of modern and future supercomputers.…
Quantum computers promise exponential speed ups over classical computers for various tasks. This emerging technology is expected to have its first huge impact in High Performance Computing (HPC), as it can solve problems beyond the reach of…
The use of reduced and mixed precision computing has gained increasing attention in high-performance computing (HPC) as a means to improve computational efficiency, particularly on modern hardware architectures like GPUs. In this work, we…
We present Qibo, a new open-source software for fast evaluation of quantum circuits and adiabatic evolution which takes full advantage of hardware accelerators. The growing interest in quantum computing and the recent developments of…
A template-based generic programming approach was presented in a previous paper that separates the development effort of programming a physical model from that of computing additional quantities, such as derivatives, needed for embedded…
Quantum algorithms for partial differential equations (PDEs) face severe practical constraints on near-term hardware: limited qubit counts restrict spatial resolution to coarse grids, while circuit depth limitations prevent accurate…
We present a general and automated approach for computing model gradients for PDE solvers built on sparse spectral methods, and implement this capability in the widely used open-source Dedalus framework. We apply reverse-mode automatic…
Quantum simulation is a leading candidate for demonstrating practical quantum advantage over classical computation, as it is believed to provide exponentially more compute power than any classical system. It offers new means of studying the…
Graphical processing units (GPUs) promise to revolutionize scientific computing in the near future. Already, they allow almost real-time integration of simplified numerical models of cardiac tissue dynamics. However, the integration methods…
The substantial memory bandwidth and computational demands of large language models (LLMs) present critical challenges for efficient inference. To tackle this, the literature has explored heterogeneous systems that combine neural processing…
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…
We introduce Spiral, a third-order integration algorithm for the rotational motion of extended bodies. It requires only one force calculation per time step, does not require quaternion normalization at each time step, and can be formulated…
The paper presents a two-dimensional geometrically nonlinear formulation of a beam element that can accommodate arbitrarily large rotations of cross sections. The formulation is based on the integrated form of equilibrium equations, which…
Numerical simulations are ubiquitous in mathematics and computational science. Several industrial and clinical applications entail modeling complex multiphysics systems that evolve over a variety of spatial and temporal scales. This study…
This paper introduces a framework for simulating finite dimensional representations of (jump) diffusion sample paths over finite intervals, without discretisation error (exactly), in such a way that the sample path can be restored at any…
yambo is an open source project aimed at studying excited state properties of condensed matter systems from first principles using many-body methods. As input, yambo requires ground state electronic structure data as computed by density…
Multiple-precision floating-point branch-free algorithms can significantly accelerate multi-component arithmetic implemented by combining hardware-based binary64 and binary32, particularly for triple- and quadruple-precision computations.…
A complete and rigorously validated open-source Python framework to automate point defect calculations using density functional theory has been developed. The framework provides an effective and efficient method for defect structure…