Three real-space discretization techniques in electronic structure calculations

A characteristic feature of the state-of-the-art of real-space methods in electronic structure calculations is the diversity of the techniques used in the discretization of the relevant partial differential equations. In this context, the main approaches include finite-difference methods, various types of finite-elements and wavelets. This paper reports on the results of several code development projects that approach problems related to the electronic structure using these three different discretization methods. We review the ideas behind these methods, give examples of their applications, and discuss their similarities and differences.Comment: 39 pages, 10 figures, accepted to a special issue of "physica status solidi (b) - basic solid state physics" devoted to the CECAM workshop "State of the art developments and perspectives of real-space electronic structure techniques in condensed matter and molecular physics". v2: Minor stylistic and typographical changes, partly inspired by referee comment

Separable PINN: Mitigating the Curse of Dimensionality in Physics-Informed Neural Networks

Physics-informed neural networks (PINNs) have emerged as new data-driven PDE solvers for both forward and inverse problems. While promising, the expensive computational costs to obtain solutions often restrict their broader applicability. We demonstrate that the computations in automatic differentiation (AD) can be significantly reduced by leveraging forward-mode AD when training PINN. However, a naive application of forward-mode AD to conventional PINNs results in higher computation, losing its practical benefit. Therefore, we propose a network architecture, called separable PINN (SPINN), which can facilitate forward-mode AD for more efficient computation. SPINN operates on a per-axis basis instead of point-wise processing in conventional PINNs, decreasing the number of network forward passes. Besides, while the computation and memory costs of standard PINNs grow exponentially along with the grid resolution, that of our model is remarkably less susceptible, mitigating the curse of dimensionality. We demonstrate the effectiveness of our model in various PDE systems by significantly reducing the training run-time while achieving comparable accuracy. Project page: https://jwcho5576.github.io/spinn/Comment: To appear in NeurIPS 2022 Workshop on The Symbiosis of Deep Learning and Differential Equations (DLDE) - II, 12 pages, 5 figures, full paper: arXiv:2306.1596

Multi-frequency image reconstruction for radio-interferometry with self-tuned regularization parameters

As the world's largest radio telescope, the Square Kilometer Array (SKA) will provide radio interferometric data with unprecedented detail. Image reconstruction algorithms for radio interferometry are challenged to scale well with TeraByte image sizes never seen before. In this work, we investigate one such 3D image reconstruction algorithm known as MUFFIN (MUlti-Frequency image reconstruction For radio INterferometry). In particular, we focus on the challenging task of automatically finding the optimal regularization parameter values. In practice, finding the regularization parameters using classical grid search is computationally intensive and nontrivial due to the lack of ground- truth. We adopt a greedy strategy where, at each iteration, the optimal parameters are found by minimizing the predicted Stein unbiased risk estimate (PSURE). The proposed self-tuned version of MUFFIN involves parallel and computationally efficient steps, and scales well with large- scale data. Finally, numerical results on a 3D image are presented to showcase the performance of the proposed approach

Machine Learning for Fluid Mechanics

The field of fluid mechanics is rapidly advancing, driven by unprecedented volumes of data from field measurements, experiments and large-scale simulations at multiple spatiotemporal scales. Machine learning offers a wealth of techniques to extract information from data that could be translated into knowledge about the underlying fluid mechanics. Moreover, machine learning algorithms can augment domain knowledge and automate tasks related to flow control and optimization. This article presents an overview of past history, current developments, and emerging opportunities of machine learning for fluid mechanics. It outlines fundamental machine learning methodologies and discusses their uses for understanding, modeling, optimizing, and controlling fluid flows. The strengths and limitations of these methods are addressed from the perspective of scientific inquiry that considers data as an inherent part of modeling, experimentation, and simulation. Machine learning provides a powerful information processing framework that can enrich, and possibly even transform, current lines of fluid mechanics research and industrial applications.Comment: To appear in the Annual Reviews of Fluid Mechanics, 202