Related papers: Neural network approximation of regularized densit…
It has been proposed that random wide neural networks near Gaussian process are quantum field theories around Gaussian fixed points. In this paper, we provide a novel map with which a wide class of quantum mechanical systems can be cast…
Density functional theory is a successful branch of numerical simulations of quantum systems. While the foundations are rigorously defined, the universal functional must be approximated resulting in a `semi'-ab initio approach. The search…
We use deep sparsely connected neural networks to measure the complexity of a function class in $L^2(\mathbb R^d)$ by restricting connectivity and memory requirement for storing the neural networks. We also introduce representation system -…
We generalize the classical universal approximation theorem for neural networks to the case of complex-valued neural networks. Precisely, we consider feedforward networks with a complex activation function $\sigma : \mathbb{C} \to…
We propose a density functional to find the ground state energy and density of interacting particles, where both the density and the pair density can adjust in the presence of an inhomogeneous potential. As a proof of principle we formulate…
In this paper, we explain the universal approximation capabilities of deep residual neural networks through geometric nonlinear control. Inspired by recent work establishing links between residual networks and control systems, we provide a…
In many applications, one deals with nonsmooth functions, e.g., in nonsmooth dynamical systems, nonsmooth mechanics, or nonsmooth optimization. In order to establish theoretical results, it is often beneficial to regularize the nonsmooth…
The universality of a quantum neural network refers to its ability to approximate arbitrary functions and is a theoretical guarantee for its effectiveness. A non-universal neural network could fail in completing the machine learning task.…
Inspired by the adaptation phenomenon of neuronal firing, we propose the regularity normalization (RN) as an unsupervised attention mechanism (UAM) which computes the statistical regularity in the implicit space of neural networks under the…
The Hohenberg-Kohn theorem and Kohn-Sham procedure are extended to functionals of the localized intrinsic density of a self-bound system such as a nucleus. After defining the intrinsic-density functional, we modify the usual Kohn-Sham…
Deep Neural Networks have achieved remarkable success relying on the developing high computation capability of GPUs and large-scale datasets with increasing network depth and width in image recognition, object detection and many other…
Deriving accurate energy density functional is one of the central problems in condensed matter physics, nuclear physics, and quantum chemistry. We propose a novel method to deduce the energy density functional by combining the idea of the…
Compressing large Neural Networks (NN) by quantizing the parameters, while maintaining the performance is highly desirable due to reduced memory and time complexity. In this work, we cast NN quantization as a discrete labelling problem, and…
The accuracy of density-functional theory (DFT) is determined by the quality of the approximate functionals, such as exchange-correlation in electronic DFT and the excess functional in the classical DFT formalism of fluids. The exact…
An interesting fundamental problem in density-functional theory of electronic structure of matter is to construct the exact Kohn-Sham (KS) potential for a given density. The exact potential can then be used to assess the accuracy of…
Neural networks (NNs) are known for their high predictive accuracy in complex learning problems. Beside practical advantages, NNs also indicate favourable theoretical properties such as universal approximation (UA) theorems. Binarized…
In the present work, we introduce a Self-Consistent Density-Functional Embedding technique, which leaves the realm of standard energy-functional approaches in Density Functional Theory and targets directly the density-to-potential mapping…
This chapter presents controlled approximations of Kohn-Sham density functional theory (DFT) that enable very large scale simulations. The work is motivated by the study of defects in crystalline solids, though the ideas can be used in…
Density functional theory (DFT) became a universal approach to compute ground-state and excited configurations of many-electron systems held together by an external one-body potential in condensed-matter, atomic, and molecular physics. At…
Nuclear density functional theory is the prevalent theoretical framework for accurately describing nuclear properties at the scale of the entire chart of nuclides. Given an energy functional and a many-body scheme (e.g., single- or…