Related papers: Inverting the Kohn-Sham equations with physics-inf…

Scientific machine learning (SciML) represents a significant advancement in integrating machine learning (ML) with scientific methodologies. At the forefront of this development are Physics-Informed Neural Networks (PINNs), which offer a…

The recently developed Deep Potential [Phys. Rev. Lett. 120, 143001, 2018] is a powerful method to represent general inter-atomic potentials using deep neural networks. The success of Deep Potential rests on the proper treatment of locality…

Practical density functional theory (DFT) owes its success to the groundbreaking work of Kohn and Sham that introduced the exact calculation of the non-interacting kinetic energy of the electrons using an auxiliary mean-field system.…

The Kohn-Sham scheme of density functional theory is one of the most widely used methods to solve electronic structure problems for a vast variety of atomistic systems across different scientific fields. While the method is fast relative to…

Density functional theory (DFT) is one of the main methods in Quantum Chemistry that offers an attractive trade off between the cost and accuracy of quantum chemical computations. The electron density plays a key role in DFT. In this work,…

The utilization of Deep Neural Networks (DNNs) in physical science and engineering applications has gained traction due to their capacity to learn intricate functions. While large datasets are crucial for training DNN models in fields like…

Physics-informed machine learning (PIML) has emerged as a promising new approach for simulating complex physical and biological systems that are governed by complex multiscale processes for which some data are also available. In some…

This paper presents a new approach to simulate forward and inverse problems of moving loads using physics-informed machine learning (PIML). Physics-informed neural networks (PINNs) utilize the underlying physics of moving load problems and…

We propose a novel machine learning algorithm for simulating radiative transfer. Our algorithm is based on physics informed neural networks (PINNs), which are trained by minimizing the residual of the underlying radiative tranfer equations.…

The properties of electrons in matter are of fundamental importance. They give rise to virtually all molecular and material properties and determine the physics at play in objects ranging from semiconductor devices to the interior of giant…

The integration of machine learning with domain-specific physics is transforming the design, monitoring, and control of electricity systems, where data scarcity, limited interpretability, and the need to enforce physical laws constrain…

We apply physics-informed machine learning (PIML) to solve inverse problems in holography and classical mechanics, focusing on neural ordinary differential equations (Neural ODEs) and physics-informed neural networks (PINNs) for solving…

A new method ( PI-DFT ) which combines path integrals and density functional theory is proposed as a pathway to many fields of physics. Within path integral theory it is possible to construct particle densities without explicitly…

Here we present a density matrix based KS inversion method formulated entirely within a Gaussian basis representation to optimize a KS potential matrix that reproduces a target electron density. Inverse Kohn-Sham (KS) density functional…

Hohenberg and Kohn have proven that the electronic energy and the one-particle electron density can, in principle, be obtained by minimizing an energy functional with respect to the density. While decades of theoretical work have produced…

Kohn-Sham density functional theory (KS-DFT) is a powerful method to obtain key materials' properties, but the iterative solution of the KS equations is a numerically intensive task, which limits its application to complex systems. To…

This paper introduces a novel approach to solve inverse problems by leveraging deep learning techniques. The objective is to infer unknown parameters that govern a physical system based on observed data. We focus on scenarios where the…

Effective field theory (EFT) methods are applied to density functional theory (DFT) as part of a program to systematically go beyond mean-field approaches to medium and heavy nuclei. A system of fermions with short-range, natural…

Physics-informed neural networks (PINNs) have emerged as a promising numerical method based on deep learning for modeling boundary value problems, showcasing promising results in various fields. In this work, we use PINNs to discretize…

In this paper, we develop a deep learning approach for the accurate solution of challenging problems of near-field microscopy that leverages the powerful framework of physics-informed neural networks (PINNs) for the inversion of the complex…