相关论文: Libcint: An efficient general integral library for…
We describe lrsarith which is a small fixed precision and hybrid arithmetic C library for integers and rationals that we developed for use in the lrslib library for polyhedral computation. Using a generic set of operations, a program can be…
A computational procedure is developed for the efficient calculation of derivatives of integrals over non-separable Gaussian-type basis functions, used for the evaluation of gradients of the total energy in quantum-mechanical simulations.…
The Gaussian kernel plays a central role in machine learning, uncertainty quantification and scattered data approximation, but has received relatively little attention from a numerical analysis standpoint. The basic problem of finding an…
Coupled cluster Green's function (GFCC) calculation has drawn much attention in the recent years for targeting the molecular and material electronic structure problems from a many body perspective in a systematically improvable way.…
Ensuring that the outputs of neural networks satisfy specific constraints is crucial for applying neural networks to real-life decision-making problems. In this paper, we consider making a batch of neural network outputs satisfy bounded and…
Solving arithmetic tasks is a simple and fundamental skill, yet modern Large Language Models (LLMs) have great difficulty with them. We introduce the Integrated Gated Calculator (IGC), a module that enables LLMs to perform arithmetic by…
In this paper, we present Ginkgo, a modern C++ math library for scientific high performance computing. While classical linear algebra libraries act on matrix and vector objects, Ginkgo's design principle abstracts all functionality as…
We present a high-performance evaluation method for 4-center 2-particle integrals over Gaussian atomic orbitals with high angular momenta ($l\geq4$) and arbitrary contraction degrees on graphical processing units (GPUs) and other…
HepLib is a C++ Library for computations in High Energy Physics, it works on top of GiNaC, a well-established C++ library used to perform symbolic computations. HepLib combines serval well-known packages to get high efficiency, including…
Libpsht (or "library for Performant Spherical Harmonic Transforms") is a collection of algorithms for efficient conversion between spatial-domain and spectral-domain representations of data defined on the sphere. The package supports…
Although machine learning is increasingly applied in control approaches, only few methods guarantee certifiable safety, which is necessary for real world applications. These approaches typically rely on well-understood learning algorithms,…
This paper proposes a set of techniques to develop correctly rounded math libraries for 32-bit float and posit types. It enhances our RLibm approach that frames the problem of generating correctly rounded libraries as a linear programming…
We present MIST, the Molecular Integration Simulation Toolkit, a lightweight and efficient software library written in C++ which provides an abstract in- terface to common molecular dynamics codes, enabling rapid and portable development of…
We describe a new implementation of the elementary transcendental functions exp, sin, cos, log and atan for variable precision up to approximately 4096 bits. Compared to the MPFR library, we achieve a maximum speedup ranging from a factor 3…
In the era of gravitational-wave astronomy, general-relativistic simulations of compact objects play a role of paramount importance. These calculations can be performed with the Einstein Toolkit, an open-source and community-supported…
To improve the efficiency of Gaussian integral evaluation on modern accelerated architectures FLOP-efficient Obara-Saika-based recursive evaluation schemes are optimized for the memory footprint. For the 3-center 2-particle integrals that…
Bit matrix compression is a highly relevant operation in computer arithmetic. Essentially being a multi-operand addition, it is the key operation behind fast multiplication and many higher-level operations such as multiply-accumulate, the…
We present a novel probabilistic programming framework that couples directly to existing large-scale simulators through a cross-platform probabilistic execution protocol, which allows general-purpose inference engines to record and control…
We present a new open source C library \texttt{msolve} dedicated to solving multivariate polynomial systems of dimension zero through computer algebra methods. The core algorithmic framework of \texttt{msolve} relies on Gr\''obner bases and…
By using Poisson's summation formula, we calculate periodic integrals over Gaussian basis functions by partitioning the lattice summations between the real and reciprocal space, where both sums converge exponentially fast with a large…