相关论文: Libcint: An efficient general integral library for…

As applications grow in capability, they also grow in complexity. This complexity in turn gets pushed into modules and libraries. In addition, hardware configurations become increasingly elaborate, too. These two trends make understanding,…

We introduce the Granite Embedding R2 models, a comprehensive family of high-performance English encoder-based embedding models engineered for enterprise-scale dense retrieval applications. Building upon our first-generation release, these…

We present a general method to convert algorithms into faster algorithms for almost-regular input instances. Informally, an almost-regular input is an input in which the maximum degree is larger than the average degree by at most a constant…

Gaussian processes are widely used in machine learning domains but remain computationally demanding, limiting their efficient scalability across emerging hardware platforms. The GPRat library addresses these challenges using the HPX…

Analytical nuclear gradients for fully internally contracted complete active space second-order perturbation theory (CASPT2) are reported. This implementation has been realized by an automated code generator that can handle spin-free…

We consider the model of quantum computer, which is represented as a Ising spin lattice, where qubits (spin-half systems) are separated by the isolators (two spin-half systems). In the idle mode or at the single bit operations the total…

MLIR is an emerging compiler infrastructure for modern hardware, but existing programs cannot take advantage of MLIR's high-performance compilation if they are described in lower-level general purpose languages. Consequently, to avoid…

A logical qubit is a two-dimensional subspace of a higher dimensional system, chosen such that it is possible to detect and correct the occurrence of certain errors. Manipulation of the encoded information generally requires arbitrary and…

Global sensitivity analysis of complex numerical simulators is often limited by the small number of model evaluations that can be afforded. In such settings, surrogate models built from a limited set of simulations can substantially reduce…

Many applications in speech, robotics, finance, and biology deal with sequential data, where ordering matters and recurrent structures are common. However, this structure cannot be easily captured by standard kernel functions. To model such…

We introduce a tensor network library designed for classical and quantum physics simulations called Cytnx (pronounced as sci-tens). This library provides almost an identical interface and syntax for both C++ and Python, allowing users to…

A linear algebraic method named the shifted conjugate-orthogonal-conjugate-gradient method is introduced for large-scale electronic structure calculation. The method gives an iterative solver algorithm of the Green's function and the…

In this article we present an algorithm to efficiently evaluate the exchange matrix in periodic systems when Gaussian basis set with pseudopotentials are used. The usual algorithm for evaluating exchange matrix scales cubically with the…

In this work, we generalized and unified two recent completely different works of~\cite{shi2015large} and~\cite{cartis2012adaptive} respectively into one by proposing the cyclic incremental Newton-type gradient descent with cubic…

This paper describes the 'm-arcsinh', a modified ('m-') version of the inverse hyperbolic sine function ('arcsinh'). Kernel and activation functions enable Machine Learning (ML)-based algorithms, such as Support Vector Machine (SVM) and…

A single-index model (SIM) provides for parsimonious multi-dimensional nonlinear regression by combining parametric (linear) projection with univariate nonparametric (non-linear) regression models. We show that a particular Gaussian process…

As quantum processors grow in scale and reliability, the need for efficient quantum gate decomposition of circuits to a set of specific available gates, becomes ever more critical. The decomposition of a particular algorithm into a sequence…

A practical and simple stable method for calculating Fourier integrals is proposed, effective both at low and at high frequencies. An approach based on the fruitful idea of Levin, to use of the collocation method to approximate the slowly…

Basic Linear Algebra Subprograms (BLAS) is a core library in scientific computing and machine learning. This paper presents FT-BLAS, a new implementation of BLAS routines that not only tolerates soft errors on the fly, but also provides…

We present KITE, a general purpose open-source tight-binding software for accurate real-space simulations of electronic structure and quantum transport properties of large-scale molecular and condensed systems with tens of billions of…