Related papers: The self-consistent field iteration for p-spectral…
We propose a new self-consistent field (SCF) algorithm based on an iterative, partially stochastic \textit{``Divide \& Conquer''}-type approach. This new SCF algorithm is a simple variant of the usual SCF procedure and can be easily…
We describe a version of an algorithm for evolving self-gravitating collections of particles that should be nearly ideal for parallel architectures. Our method is derived from the ``self-consistent field'' (SCF) approach suggested…
In this paper, we present a local convergence analysis of the self-consistent field (SCF) iteration using the density matrix as the state of a fixed-point iteration. Sufficient and almost necessary conditions for local convergence are…
Self-consistent field theory (SCFT) is one of the most widely-used framework in studying the equilibrium phase behaviors of inhomogenous polymers. For liquid crystalline polymeric systems, the main numerical challenges of solving SCFT…
We propose a novel adaptive damping algorithm for the self-consistent field (SCF) iterations of Kohn-Sham density-functional theory, using a backtracking line search to automatically adjust the damping in each SCF step. This line search is…
We present a comprehensive convergence analysis for Self-Consistent Field (SCF) iteration to solve a class of nonlinear eigenvalue problems with eigenvector-dependency (NEPv). Using a tangent-angle matrix as an intermediate measure for…
The inherently high computational cost of iterative self-consistent-field (SCF) methods proves to be a critical issue delaying visual and haptic feedback in real-time quantum chemistry. In this work, we introduce two schemes for SCF…
The convergence property of a stochastic algorithm for the self-consistent field (SCF) calculations of electron structures is studied. The algorithm is formulated by rewriting the electron charges as a trace/diagonal of a matrix function,…
Spectral clustering is one of the most popular methods for community detection in graphs. A key step in spectral clustering algorithms is the eigen decomposition of the $n{\times}n$ graph Laplacian matrix to extract its $k$ leading…
We formulate and implement the Variational Quantum Eigensolver Self Consistent Field (VQE-SCF) algorithm in combination with polarizable embedding (PE), thereby extending PE to the regime of quantum computing. We test the resulting…
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…
It is well known that the self-consistent field (SCF) iteration for solving the Kohn-Sham (KS) equation often fails to converge, yet there is no clear explanation. In this paper, we investigate the SCF iteration from the perspective of…
We introduce a self-consistent mean-field quantum optimization algorithm that approximates the ground state of classical Ising Hamiltonians. The algorithm decomposes the problem into independent subproblems and treats the interactions…
The Hartree-Fock equation is a fundamental equation in many-electron problems. It is of practical importance in quantum chemistry to find solutions to the Hartree-Fock equation. The self-consistent field (SCF) method is a standard numerical…
Semi-supervised learning is highly useful in common scenarios where labeled data is scarce but unlabeled data is abundant. The graph (or nonlocal) Laplacian is a fundamental smoothing operator for solving various learning tasks. For…
The common spatial pattern analysis (CSP) is a widely used signal processing technique in brain-computer interface (BCI) systems to increase the signal-to-noise ratio in electroencephalogram (EEG) recordings. Despite its popularity, the…
We present a simple spectral approach to the well-studied constrained clustering problem. It captures constrained clustering as a generalized eigenvalue problem with graph Laplacians. The algorithm works in nearly-linear time and provides…
Semi-supervised Laplacian regularization, a standard graph-based approach for learning from both labelled and unlabelled data, was recently demonstrated to have an insignificant high dimensional learning efficiency with respect to…
We present a self consistent field approach (SCF) within the Adaptive Derivative-Assembled Problem-Tailored Ansatz Variational Quantum Eigensolver (ADAPT-VQE) framework for efficient quantum simulations of chemical systems on near-term…
Consistency is a key property of all statistical procedures analyzing randomly sampled data. Surprisingly, despite decades of work, little is known about consistency of most clustering algorithms. In this paper we investigate consistency of…