Related papers: The self-consistent field iteration for p-spectral…
In this paper, we introduce an algorithm for performing spectral clustering efficiently. Spectral clustering is a powerful clustering algorithm that suffers from high computational complexity, due to eigen decomposition. In this work, we…
Spectral clustering (SC) is a popular clustering technique to find strongly connected communities on a graph. SC can be used in Graph Neural Networks (GNNs) to implement pooling operations that aggregate nodes belonging to the same cluster.…
The self-consistent procedure in electronic structure calculations is revisited using a highly efficient and robust algorithm for solving the non-linear eigenvector problem i.e. H({{\psi}}){\psi} = E{\psi}. This new scheme is derived from a…
We present a Transformer-based framework for Constraint Satisfaction Problems (CSPs). CSPs find use in many applications and thus accelerating their solution with machine learning is of wide interest. Most existing approaches rely on…
This article is concerned with the numerical solution of subspace optimization problems, consisting of minimizing a smooth functional over the set of orthogonal projectors of fixed rank. Such problems are encountered in particular in…
Self Consistent Quasiparticle Random Phase Approximation (SCQRPA) is considered in application to the Fermi transitions within the O(5) model. It is demonstrated that SCQRPA improves on renormalized QRPA (RQRPA), a method that has recently…
Clustering is one of the most crucial problems in unsupervised learning, and the well-known $k$-means clustering algorithm has been shown to be implementable on a quantum computer with a significant speedup. However, many clustering…
An iterative orbital interaction (iOI) approach is proposed to solve, in a bottom-up fashion, the self-consistent field problem in quantum chemistry. While it belongs grossly to the family of fragment-based quantum chemical methods, iOI is…
The nonlinear space-fractional problems often allow multiple stationary solutions, which can be much more complicated than the corresponding integer-order problems. In this paper, we systematically compute the solution landscapes of…
Spectral clustering is one of the fundamental unsupervised learning methods widely used in data analysis. Sparse spectral clustering (SSC) imposes sparsity to the spectral clustering and it improves the interpretability of the model. This…
Constrained clustering has been well-studied for algorithms such as $K$-means and hierarchical clustering. However, how to satisfy many constraints in these algorithmic settings has been shown to be intractable. One alternative to encode…
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…
We discuss techniques for accelerating the self consistent field (SCF) iteration for solving the Kohn-Sham equations. These techniques are all based on constructing approximations to the inverse of the Jacobian associated with a fixed point…
Accurate land cover segmentation of spectral images is challenging and has drawn widespread attention in remote sensing due to its inherent complexity. Although significant efforts have been made for developing a variety of methods, most of…
The convergence of iterative schemes to achieve self-consistency in mean field problems such as the Schr\"odinger-Poisson equation is notoriously capricious. It is particularly difficult in regimes where the non-linearities are strong such…
Solving the Kohn-Sham eigenvalue problem constitutes the most computationally expensive part in self-consistent density functional theory (DFT) calculations. In a previous paper, we have proposed a nonlinear Chebyshev-filtered subspace…
Solution of the discretized Lippmann-Schwinger equation in the spatial frequency domain involves the inversion of a linear operator specified by the scattering potential. To regularize this inevitably ill-conditioned problem, we propose a…
Single image super-resolution (SISR) is a challenging ill-posed problem that aims to up-sample a given low-resolution (LR) image to a high-resolution (HR) counterpart. Due to the difficulty in obtaining real LR-HR training pairs, recent…
We review the method of stochastic quantization for a scalar field theory. We first give a brief survey for the case of self-interacting scalar fields, implementing the stochastic perturbation theory up to the one-loop level. The…
In this work we describe the Correlative Method of Unsymmetrized Self-Consistent Field (CUSF). This method is based on a set of nonlinear integrodifferential equations for the one-particle configurational distribution functions and for the…