相关论文: Coordinate descent full configuration interaction

In this paper, we discuss the solution of a Quadratic Eigenvalue Complementarity Problem (QEiCP) by using Difference of Convex (DC) programming approaches. We first show that QEiCP can be represented as dc programming problem. Then we…

In this paper, we develop a new computational approach which is based on minimizing the difference of two convex functionals (DC) to solve a broader class of phase retrieval problems. The approach splits a standard nonlinear least squares…

In this paper we consider large-scale composite nonconvex optimization problems having the objective function formed as a sum of three terms, first has block coordinate-wise Lipschitz continuous gradient, second is twice differentiable but…

We study the inverse problem of Coded Aperture Snapshot Spectral Imaging (CASSI), which captures a spatial-spectral data cube using snapshot 2D measurements and uses algorithms to reconstruct 3D hyperspectral images (HSI). However, current…

We introduce a family of methods for the full configuration interaction problem in quantum chemistry, based on the fast randomized iteration (FRI) framework [L.-H. Lim and J. Weare, SIAM Rev. 59, 547 (2017)]. These methods, which we term…

Achieving globally optimal point cloud registration under partial overlaps and large misalignments remains a fundamental challenge. While simultaneous transformation ($\boldsymbol{\theta}$) and correspondence ($\mathbf{P}$) estimation has…

In this paper we present a novel randomized block coordinate descent method for the minimization of a convex composite objective function. The method uses (approximate) partial second-order (curvature) information, so that the algorithm…

Decentralized Federated Learning (DFL) eliminates the reliance on the server-client architecture inherent in traditional federated learning, attracting significant research interest in recent years. Simultaneously, the objective functions…

Nowdays, modern microscopic approaches for fission are generally based on the framework of nuclear density functional theory (DFT), which has enabled a self-consistent treatment of both static and dynamic aspects of fission. The key issue…

We study the problem of minimizing the sum of potentially non-differentiable convex cost functions with partially overlapping dependences in an asynchronous manner, where communication in the network is not coordinated. We study the…

We present a novel computational framework to simulate the electromechanical response of self-sensing carbon nanotube (CNT)-based composites experiencing fracture. The computational framework combines electrical-deformation-fracture finite…

This paper considers the decentralized convex optimization problem, which has a wide range of applications in large-scale machine learning, sensor networks, and control theory. We propose novel algorithms that achieve optimal computation…

We present a new method for real-time non-rigid dense correspondence between point clouds based on structured shape construction. Our method, termed Deep Point Correspondence (DPC), requires a fraction of the training data compared to…

This paper proposes a novel CTA (Combine-Then-Adapt)-based decentralized algorithm for solving convex composite optimization problems over undirected and connected networks. The local loss function in these problems contains both smooth and…

Imaging tasks are typically tackled using a structured optimization framework. This paper delves into a class of algorithms for difference-of-convex (DC) structured optimization, focusing on minimizing a DC function along with a possibly…

We have performed a FCI-quality benchmark calculation for the tetramethyleneethane molecule in cc-pVTZ basis set employing a subset of CASPT2(6,6) natural orbitals for the FCIQMC calculation. The results are in an excellent agreement with…

Quantum embedding approaches involve the self-consistent optimization of a local fragment of a strongly correlated system, entangled with the wider environment. The `energy-weighted' density matrix embedding theory (EwDMET) was established…

We develop algorithms that find and track the optimal solution trajectory of time-varying convex optimization problems which consist of local and network-related objectives. The algorithms are derived from the prediction-correction…

Finding the stationary states of a free energy functional is an important problem in phase field crystal (PFC) models. Many efforts have been devoted for designing numerical schemes with energy dissipation and mass conservation properties.…

Stacked Intelligent Metasurfaces (SIM) have emerged as a revolutionary architecture for next-generation wireless communications, offering wave-domain signal processing capabilities with significantly reduced hardware complexity compared to…