Related papers: Kranc: a Mathematica application to generate numer…
Efficient code retrieval is critical for developer productivity, yet existing benchmarks largely focus on Python and rarely stress-test robustness beyond superficial lexical cues. To address the gap, we introduce an automated pipeline for…
We introduce a code generator that converts unoptimized C++ code operating on sparse data into vectorized and parallel CPU or GPU kernels. Our approach unrolls the computation into a massive expression graph, performs redundant expression…
We describe CPMC-Lab, a Matlab program for the constrained-path and phaseless auxiliary-field Monte Carlo methods. These methods have allowed applications ranging from the study of strongly correlated models, such as the Hubbard model, to…
The program Ortocartan for algebraic calculations in relativity has just been implemented in the Codemist Standard Lisp and can now be used under the Windows 98 and Linux operating systems. The paper describes the new facilities and…
Developing high-performance materials is critical for diverse energy applications to increase efficiency, improve sustainability and reduce costs. Classical computational methods have enabled important breakthroughs in energy materials…
One of the major challenges in using distributed learning to train complicated models with large data sets is to deal with stragglers effect. As a solution, coded computation has been recently proposed to efficiently add redundancy to the…
The growth of evolutionary computing (EC) methods in the exploration of complex potential energy landscapes of atomic and molecular clusters, as well as crystals over the last decade or so is reviewed. The trend of growth indicates that…
Many large-scale applications can be elegantly represented using graph structures. Their scalability, however, is often limited by the domain knowledge required to apply them. To address this problem, we propose a novel Causal Temporal…
In this work we report on a new version of FeynCalc, a Mathematica package widely used in the particle physics community for manipulating quantum field theoretical expressions and calculating Feynman diagrams. Highlights of the new version…
DIRAC is a freely distributed general-purpose program system for 1-, 2- and 4-component relativistic molecular calculations at the level of Hartree--Fock, Kohn--Sham (including range-separated theory), multiconfigurational…
We present the first open release of the DCA++ project, a high-performance research software framework to solve quantum many-body problems with cutting edge quantum cluster algorithms. DCA++ implements the dynamical cluster approximation…
Predicting practical speedups offered by future quantum computers has become a major focus of the quantum community. Typically, such predictions involve numerical simulations supported by lengthy manual analyses and are carried out for one…
Radial basis functions have become a popular tool for approximation and solution of partial differential equations (PDEs). The recently proposed multilevel sparse interpolation with kernels (MuSIK) algorithm proposed in \cite{Georgoulis}…
This short paper gives an introduction to the \emph{rcss} package. The R package \emph{rcss} provides users with a tool to approximate the value functions in the Bellman recursion using convex piecewise linear functions formed using…
Within recent years, considerable progress has been made regarding high-performance solvers for Partial Differential Equations (PDEs), yielding potential gains in efficiency compared to industry standard tools. However, the latter largely…
In this work we study the encoding of smooth, differentiable multivariate functions in quantum registers, using quantum computers or tensor-network representations. We show that a large family of distributions can be encoded as…
As the first component of SPARC (Simulation Package for Ab-initio Real-space Calculations), we present an accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory (DFT) for isolated…
We report the development of a parallel FORTRAN code, RCCPAC, to solve the relativistic coupled-cluster equations for closed-shell and one-valence atoms and ions. The parallelization is implemented through the use of message passing…
The iterated Crank-Nicolson is a predictor-corrector algorithm commonly used in numerical relativity for the solution of both hyperbolic and parabolic partial differential equations. We here extend the recent work on the stability of this…
Understanding astrophysical and cosmological processes can be challenging due to their complexity and lack of intuitive analogies. To address this, we present \texttt{AstronomyCalc}, a Python package specifically designed to aid…