Related papers: OpenOrbitalOptimizer -- a reusable open source lib…

We propose an efficient algorithm for solving orthogonal canonical correlation analysis (OCCA) in the form of trace-fractional structure and orthogonal linear projections. Even though orthogonality has been widely used and proved to be a…

We present solidfmm, a highly optimised C++ library for the solid harmonics as they are needed in fast multipole methods. The library provides efficient, vectorised implementations of the translation operations M2M, M2L, and L2L, and is…

Searching for geometric objects that are close in space is a fundamental component of many applications. The performance of search algorithms comes to the forefront as the size of a problem increases both in terms of total object count as…

Combinatorial optimization problems are prevalent across a wide variety of domains. These problems are often nuanced, their optimal solutions might not be efficiently obtainable, and they may require lots of time and compute resources to…

The fast-growing need for grey-box and black-box optimization methods for constrained global optimization problems in fields such as medicine, chemistry, engineering and artificial intelligence, has contributed for the design of new…

Recent advances in open source interior-point optimization methods and power system related software have provided researchers and educators with the necessary platform for simulating and optimizing power networks with unprecedented…

Quantum chemistry is a key target for quantum computing, but benchmarking quantum algorithms for large molecular systems remains challenging due to the lack of exactly solvable yet structurally realistic models. In particular, molecular…

We propose a novel feasible-path algorithm to solve the optimal power flow (OPF) problem for real-time use cases. The method augments the seminal work of Dommel and Tinney with second-order derivatives to work directly in the reduced space…

This paper introduces PolyDiM, an open-source C++ library tailored for the development and implementation of polytopal discretization methods for partial differential equations. The library provides robust and modular tools to support…

A semidefinite programming (SDP) relaxation globally solves many optimal power flow (OPF) problems. For other OPF problems where the SDP relaxation only provides a lower bound on the objective value rather than the globally optimal decision…

We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…

To improve the computational efficiencies of the real-space orbital-free density functional theory, this work develops a new single-grid solver by directly providing the closed-form solution to the inner iteration and using an improved…

Numerical simulations are ubiquitous in mathematics and computational science. Several industrial and clinical applications entail modeling complex multiphysics systems that evolve over a variety of spatial and temporal scales. This study…

In this paper, we propose a parallel optimization method for electronic structure calculations based on a single orbital-updating approximation. It is shown by our numerical experiments that the method is efficient and reliable for atomic…

This work presents a general framework for deriving exact and approximate Newton self-consistent field (SCF) orbital optimization algorithms by leveraging concepts borrowed from differential geometry. Within this framework, we extend the…

Quantum computing has advanced rapidly in recent years and has shown advantages in a variety of domains. In this paper, we investigate its potential for discrete simulation optimization in the fixed-confidence setting, a fundamental problem…

Grover's database search algorithm is the optimal algorithm for finding a desired object from an unsorted collection of items. Although it was discovered in the context of quantum computation, it is simple and versatile enough to be…

This work presents a novel approach to distribute orbitals into subspaces within electron-pairing-based natural orbital functionals (NOFs). This approach modifies the coupling between weakly and strongly occupied orbitals by applying an…

Optical data center networks (DCNs) are emerging as a promising design for cloud infrastructure. However, existing optical DCN architectures operate as closed ecosystems, tying software solutions to specific optical hardware. We introduce…

This paper presents an optimization approach for generating custom manipulator configurations using a proposed unconventional modular library. An end-to-end solution is presented in which the resulting optimal models of the modular…