Related papers: Libcint: An efficient general integral library for…
A general framework of Numerical Singular Integrals (NSI) method based on the Integration By Parts (IBP) has been developed for integrals involving singular and nearly singular integrands, or NSI-IBP. Through a general integration by parts…
In 1-bit compressive sensing, each measurement is quantized to a single bit, namely the sign of a linear function of an unknown vector, and the goal is to accurately recover the vector. While it is most popular to assume a standard Gaussian…
In this era of diverse and heterogeneous computer architectures, the programmability issues, such as productivity and portable efficiency, are crucial to software development and algorithm design. One way to approach the problem is to step…
Despite the fact that most quantum chemistry basis sets are designed for accurately modelling valence chemistry, these general-purpose basis sets continue to be widely used to model core-dependent properties. Core-specialised basis sets are…
An analytical-numeric calculation method of extremely complicated integrals is presented. These integrals appear often in magnet soliton theory. The appropriate analytical continuation and a corresponding integration contour allow to reduce…
Processing-in-memory (PIM) promises to alleviate the data movement bottleneck in modern computing systems. However, current real-world PIM systems have the inherent disadvantage that their hardware is more constrained than in conventional…
The first associations to software sustainability might be the existence of a continuous integration (CI) framework; the existence of a testing framework composed of unit tests, integration tests, and end-to-end tests; and also the…
The recently developed semi-Lagrangian discontinuous Galerkin approach is used to discretize hyperbolic partial differential equations (usually first order equations). Since these methods are conservative, local in space, and able to limit…
Wavelets and Multiwavelets have lately been adopted in Quantum Chemistry to overcome challenges presented by the two main families of basis sets: Gaussian atomic orbitals and plane waves. In addition to their numerical advantages (high…
The large-scale analysis task of deciphering gravitational wave signals in the LISA data stream will be difficult, requiring a large amount of computational resources and extensive development of computational methods. Its high…
Sorting and scanning are two fundamental primitives for constructing highly parallel algorithms. A number of libraries now provide implementations of these primitives for GPUs, but there is relatively little information about the…
We describe glsim, a C++ library designed to provide routines to perform basic housekeeping tasks common to a very wide range of simulation programs, such as reading simulation parameters or reading and writing self-describing binary files…
We propose statistically robust and computationally efficient linear learning methods in the high-dimensional batch setting, where the number of features $d$ may exceed the sample size $n$. We employ, in a generic learning setting, two…
This work introduces CLBlast, an open-source BLAS library providing optimized OpenCL routines to accelerate dense linear algebra for a wide variety of devices. It is targeted at machine learning and HPC applications and thus provides a fast…
We explore the combination of deterministic and Monte Carlo methods to facilitate efficient automatic numerical computation of multidimensional integrals with singular integrands. Two adaptive algorithms are presented that employ recursion…
Following the very recent line of work on the ``generalized min-max'' (GMM) kernel, this study proposes the ``generalized intersection'' (GInt) kernel and the related ``normalized generalized min-max'' (NGMM) kernel. In computer vision, the…
Information extraction tasks require both accurate, efficient, and generalisable models. Classical supervised deep learning approaches can achieve the required performance, but they need large datasets and are limited in their ability to…
Specialized function gradient computing hardware could greatly improve the performance of state-of-the-art optimization algorithms, e.g., based on gradient descent or conjugate gradient methods that are at the core of control, machine…
A program for molecular calculations with B functions is reported and its performance is analyzed. All the one- and two-center integrals, and the three-center nuclear attraction integrals are computed by direct procedures, using previously…
Due to Grover's algorithm, any exhaustive search attack of block ciphers can achieve a quadratic speed-up. To implement Grover,s exhaustive search and accurately estimate the required resources, one needs to implement the target ciphers as…