Related papers: OpenOrbitalOptimizer -- a reusable open source lib…
We describe here a library aimed at automating the solution of partial differential equations using the finite element method. By employing novel techniques for automated code generation, the library combines a high level of expressiveness…
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…
Vizier is the de-facto blackbox and hyperparameter optimization service across Google, having optimized some of Google's largest products and research efforts. To operate at the scale of tuning thousands of users' critical systems, Google…
We revisit the (block-angular) min-max resource sharing problem, which is a well-known generalization of fractional packing and the maximum concurrent flow problem. It consists of finding an $\ell_{\infty}$-minimal element in a Minkowski…
This work presents a highly optimized computational framework for the Discrete Dipole Approximation, a numerical method for calculating the optical properties associated with a target of arbitrary geometry that is widely used in…
We introduce affordable computational strategies for calculating orbital and pair-orbital energies in atomic and molecular systems. Our methods are based on the pair Coupled Cluster Doubles (pCCD) ansatz and its orbital-optimized variant.…
Submodular function minimization (SFM) is a fundamental discrete optimization problem which generalizes many well known problems, has applications in various fields, and can be solved in polynomial time. Owing to applications in computer…
Generating high-performance CUDA kernels remains challenging due to the need to navigate a combinatorial space of low-level transformations under noisy and expensive hardware feedback. Although large language models can synthesize…
Near term quantum devices have the potential to outperform classical computing through the use of hybrid classical-quantum algorithms such as Variational Quantum Eigensolvers. These iterative algorithms use a classical optimiser to update a…
The orbifolder is a program developed in C++ that computes and analyzes the low-energy effective theory of heterotic orbifold compactifications. The program includes routines to compute the massless spectrum, to identify the allowed…
This paper describes a modular framework for the description of electroweak scattering and decay processes, including but not limited to Z-resonance physics. The framework consistently combines a complex-pole expansion near a s-channel…
We study several approaches to orbital optimization in selected configuration interaction plus perturbation theory (SCI+PT) methods, and test them on the ground and excited states of three molecules using the semistochastic heatbath…
A software platform for global optimisation, called PaGMO, has been developed within the Advanced Concepts Team (ACT) at the European Space Agency, and was recently released as an open-source project. PaGMO is built to tackle…
Hamiltonian simulation using product formulas is arguably the most straightforward and practical approach for algorithmic simulation of a quantum system's dynamics on a quantum computer. Here we present corrected product formulas (CPFs), a…
Optimal power flow (OPF) is a key tool for planning and operations in energy grids. The line-flow constraints, generator loading effect, piece-wise cost functions, emission, and voltage quality cost make the optimization model non-convex…
Implicit computational complexity is a lively area of theoretical computer science, which aims to provide machine-independent characterizations of relevant complexity classes. % for uniformity with subsequent uses >> 1960s (but feel free to…
In this paper, we propose a distributed algorithm for stochastic smooth, non-convex optimization. We assume a worker-server architecture where $N$ nodes, each having $n$ (potentially infinite) number of samples, collaborate with the help of…
Quantum trajectory methods can be used for a wide range of open quantum systems to solve the master equation by unraveling the density operator evolution into individual stochastic trajectories in Hilbert space. This C++ class library…
We present libsharp, a code library for spherical harmonic transforms (SHTs), which evolved from the libpsht library, addressing several of its shortcomings, such as adding MPI support for distributed memory systems and SHTs of fields with…
In addressing the demands of industrial high-fidelity computation, the present study introduces a rapid and accurate customized solver developed on the OpenFOAM platform. To enhance computational efficiency, a novel integrated acceleration…