Gradient type optimization methods for electronic structure calculations

The density functional theory (DFT) in electronic structure calculations can be formulated as either a nonlinear eigenvalue or direct minimization problem. The most widely used approach for solving the former is the so-called self-consistent field (SCF) iteration. A common observation is that the convergence of SCF is not clear theoretically while approaches with convergence guarantee for solving the latter are often not competitive to SCF numerically. In this paper, we study gradient type methods for solving the direct minimization problem by constructing new iterations along the gradient on the Stiefel manifold. Global convergence (i.e., convergence to a stationary point from any initial solution) as well as local convergence rate follows from the standard theory for optimization on manifold directly. A major computational advantage is that the computation of linear eigenvalue problems is no longer needed. The main costs of our approaches arise from the assembling of the total energy functional and its gradient and the projection onto the manifold. These tasks are cheaper than eigenvalue computation and they are often more suitable for parallelization as long as the evaluation of the total energy functional and its gradient is efficient. Numerical results show that they can outperform SCF consistently on many practically large systems.Comment: 24 pages, 11 figures, 59 references, and 1 acknowledgement

Energy-adaptive Riemannian optimization on the Stiefel manifold

This paper addresses the numerical solution of nonlinear eigenvector problems such as the Gross-Pitaevskii and Kohn-Sham equation arising in computational physics and chemistry. These problems characterize critical points of energy minimization problems on the infinite-dimensional Stiefel manifold. To efficiently compute minimizers, we propose a novel Riemannian gradient descent method induced by an energy-adaptive metric. Quantified convergence of the methods is established under suitable assumptions on the underlying problem. A non-monotone line search and the inexact evaluation of Riemannian gradients substantially improve the overall efficiency of the method. Numerical experiments illustrate the performance of the method and demonstrates its competitiveness with well-established schemes.Comment: accepted for publication in M2A

Federated Learning for Sparse Principal Component Analysis

In the rapidly evolving realm of machine learning, algorithm effectiveness often faces limitations due to data quality and availability. Traditional approaches grapple with data sharing due to legal and privacy concerns. The federated learning framework addresses this challenge. Federated learning is a decentralized approach where model training occurs on client sides, preserving privacy by keeping data localized. Instead of sending raw data to a central server, only model updates are exchanged, enhancing data security. We apply this framework to Sparse Principal Component Analysis (SPCA) in this work. SPCA aims to attain sparse component loadings while maximizing data variance for improved interpretability. Beside the L1 norm regularization term in conventional SPCA, we add a smoothing function to facilitate gradient-based optimization methods. Moreover, in order to improve computational efficiency, we introduce a least squares approximation to original SPCA. This enables analytic solutions on the optimization processes, leading to substantial computational improvements. Within the federated framework, we formulate SPCA as a consensus optimization problem, which can be solved using the Alternating Direction Method of Multipliers (ADMM). Our extensive experiments involve both IID and non-IID random features across various data owners. Results on synthetic and public datasets affirm the efficacy of our federated SPCA approach.Comment: 11 pages, 7 figures, 1 table. Accepted by IEEE BigData 2023, Sorrento, Ital

Energy-adaptive Riemannian optimization on the Stiefel manifold

This paper addresses the numerical solution of nonlinear eigenvector problems such as the Gross-Pitaevskii and Kohn-Sham equation arising in computational physics and chemistry. These problems characterize critical points of energy minimization problems on the infinite-dimensional Stiefel manifold. To efficiently compute minimizers, we propose a novel Riemannian gradient descent method induced by an energyadaptive metric. Quantified convergence of the methods is established under suitable assumptions on the underlying problem. A non-monotone line search and the inexact evaluation of Riemannian gradients substantially improve the overall efficiency of the method. Numerical experiments illustrate the performance of the method and demonstrates its competitiveness with well-established schemes

Riemannian Conjugate Gradient Methods: General Framework and Specific Algorithms with Convergence Analyses

Conjugate gradient methods are important first-order optimization algorithms both in Euclidean spaces and on Riemannian manifolds. However, while various types of conjugate gradient methods have been studied in Euclidean spaces, there are relatively fewer studies for those on Riemannian manifolds (i.e., Riemannian conjugate gradient methods). This paper proposes a novel general framework that unifies existing Riemannian conjugate gradient methods such as the ones that utilize a vector transport or inverse retraction. The proposed framework also develops other methods that have not been covered in previous studies. Furthermore, conditions for the convergence of a class of algorithms in the proposed framework are clarified. Moreover, the global convergence properties of several specific types of algorithms are extensively analyzed. The analysis provides the theoretical results for some algorithms in a more general setting than the existing studies and new developments for other algorithms. Numerical experiments are performed to confirm the validity of the theoretical results. The experimental results are used to compare the performances of several specific algorithms in the proposed framework

Multi-Rank Sparse and Functional PCA: Manifold Optimization and Iterative Deflation Techniques

We consider the problem of estimating multiple principal components using the recently-proposed Sparse and Functional Principal Components Analysis (SFPCA) estimator. We first propose an extension of SFPCA which estimates several principal components simultaneously using manifold optimization techniques to enforce orthogonality constraints. While effective, this approach is computationally burdensome so we also consider iterative deflation approaches which take advantage of existing fast algorithms for rank-one SFPCA. We show that alternative deflation schemes can more efficiently extract signal from the data, in turn improving estimation of subsequent components. Finally, we compare the performance of our manifold optimization and deflation techniques in a scenario where orthogonality does not hold and find that they still lead to significantly improved performance.Comment: To appear in IEEE CAMSAP 201

Stochastic First-Order Learning for Large-Scale Flexibly Tied Gaussian Mixture Model

Gaussian Mixture Models (GMM) are one of the most potent parametric density estimators based on the kernel model that finds application in many scientific domains. In recent years, with the dramatic enlargement of data sources, typical machine learning algorithms, e.g. Expectation Maximization (EM), encounters difficulty with high-dimensional and streaming data. Moreover, complicated densities often demand a large number of Gaussian components. This paper proposes a fast online parameter estimation algorithm for GMM by using first-order stochastic optimization. This approach provides a framework to cope with the challenges of GMM when faced with high-dimensional streaming data and complex densities by leveraging the flexibly-tied factorization of the covariance matrix. A new stochastic Manifold optimization algorithm that preserves the orthogonality is introduced and used along with the well-known Euclidean space numerical optimization. Numerous empirical results on both synthetic and real datasets justify the effectiveness of our proposed stochastic method over EM-based methods in the sense of better-converged maximum for likelihood function, fewer number of needed epochs for convergence, and less time consumption per epoch