Related papers: OpenOrbitalOptimizer -- a reusable open source lib…
Optimization techniques play an important role in several scientific and real-world applications, thus becoming of great interest for the community. As a consequence, a number of open-source libraries are available in the literature, which…
The Gaussian Process (GP) based Chance-Constrained Optimal Power Flow (CC-OPF) is an open-source Python code developed for solving economic dispatch (ED) problem in modern power grids. In recent years, integrating a significant amount of…
Orbital-free density functional theory (OF-DFT) is a promising method for large-scale quantum mechanics simulation as it provides a good balance of accuracy and computational cost. Its applicability to large-scale simulations has been aided…
Optimal power flow (OPF) problem is a class of large-scale and non-convex optimization problem. Various algorithms are proposed to solve the challenging OPF problem. Recent studies show that semidefinite programming (SDP) can either provide…
The task of atom rearrangement has emerged in the last decade as a fundamental building block for the development of neutral atom-based quantum processors. However, despite many recent efforts to develop algorithms with favorable asymptotic…
The Pierre Auger Observatory is designed to unveil the nature and the origins of the highest energy cosmic rays. The large and geographically dispersed collaboration of physicists and the wide-ranging collection of simulation and…
The Pierre Auger Observatory is designed to unveil the nature and the origins of the highest energy cosmic rays. The large and geographically dispersed collaboration of physicists and the wide-ranging collection of simulation and…
The general procedure underlying Hartree-Fock and Kohn-Sham density functional theory calculations consists in optimizing orbitals for a self-consistent solution of the Roothaan-Hall equations in an iterative process. It is often ignored…
We present a code modularization approach to design efficient and massively parallel cubic and linear-scaling solvers for electronic structure calculations using atomic orbitals. The modular implementation of the orbital minimization…
Many physical, biological or chemical systems are modeled by ordinary differential equations (ODEs) and finding their solution is an every-day-task for many scientists. Here, we introduce a new C++ library dedicated to find numerical…
Optimal power flow problems (OPFs) are mathematical programs used to determine how to distribute power over networks subject to network operation constraints and the physics of power flows. In this work, we take the view of treating an OPF…
We propose a state-averaged orbital optimization scheme for improving the accuracy of excited states of the electronic structure Hamiltonian for use on near-term quantum computers. Instead of parameterizing the orbital rotation operator in…
Optimal power flow (OPF) is an important problem in the operation of electric power systems. Due to the OPF problem's non-convexity, there may exist multiple local optima. Certifiably obtaining the global solution is important for certain…
Optimal power flow (OPF) is an important tool for Independent System Operators (ISOs) to deal with the power generation management. With the increasing penetration of renewable energy into power grids, challenges arise in tackling the OPF…
The massive integration of distributed energy resources changes the operational demands of the electric power distribution system, motivating optimization-based approaches. The added computational complexities of the resulting optimal power…
We introduce optHIM, an open-source library of continuous unconstrained optimization algorithms implemented in PyTorch for both CPU and GPU. By leveraging PyTorch's autograd, optHIM seamlessly integrates function, gradient, and Hessian…
Recently, the joint design of optical systems and downstream algorithms is showing significant potential. However, existing rays-described methods are limited to optimizing geometric degradation, making it difficult to fully represent the…
We propose an orbital optimized method for unitary coupled cluster theory (OO-UCC) within the variational quantum eigensolver (VQE) framework for quantum computers. OO-UCC variationally determines the coupled cluster amplitudes and also…
We present an efficient orbital optimization procedure that combines the highly GPU accelerated, spin-adapted density matrix renormalization group (DMRG) method with the complete active space self-consistent field (CAS-SCF) approach for…
Optimal power flow (OPF) problems are non-convex and large-scale optimization problems with important applications in power networks. This paper proposes the scheduled-asynchronous algorithm to solve a distributed semidefinite programming…