Related papers: Why neural functionals suit statistical mechanics

This tutorial investigates the convergence of statistical mechanics and learning theory, elucidating the potential enhancements in machine learning methodologies through the integration of foundational principles from physics. The tutorial…

Kohn-Sham density functional theory (KS-DFT) has found widespread application in accurate electronic structure calculations. However, it can be computationally demanding especially for large-scale simulations, motivating recent efforts…

We will discuss the key concepts in density functional theory (DFT), how it can be used to model experimental data, and consider how the synergy between DFT and experiment can give significant insights. The discussion will centre on the…

Density functional theory (DFT) is a powerful theoretical tool widely used in such diverse fields as computational condensed matter physics, atomic physics, and quantum chemistry. DFT establishes that a system of $N$ interacting electrons…

We train a neural network as the universal exchange-correlation functional of density-functional theory that simultaneously reproduces both the exact exchange-correlation energy and potential. This functional is extremely non-local, but…

The topic of provable deep neural network robustness has raised considerable interest in recent years. Most research has focused on adversarial robustness, which studies the robustness of perceptive models in the neighbourhood of particular…

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…

Recently Dijkman et al. (arXiv:2403.15007) proposed training classical neural density functionals via bulk pair-correlation matching. We show their method to be an efficient regularizer for neural functionals based on local learning of…

We investigate and exploit consequences of the recent neural metadensity functional theory [Kampa et al., Phys. Rev. Lett. 134, 107301 (2025), 10.1103/PhysRevLett.134.107301] for describing the physics of inhomogeneous fluids. The…

We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…

This paper gives a summary of basic concepts of density-functional theory (DFT) and its use in state-of-the-art computations of complex processes in condensed matter physics and materials science. In particular we discuss how microscopic…

The neural mechanism of memory has a very close relation with the problem of representation in artificial intelligence. In this paper a computational model was proposed to simulate the network of neurons in brain and how they process…

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…

Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to…

Models of neural networks have proven their utility in the development of learning algorithms in computer science and in the theoretical study of brain dynamics in computational neuroscience. We propose in this paper a spatial neural…

A long-standing goal of nuclear theory is to explain how the structure and dynamics of atomic nuclei and neutron-star matter emerge from the underlying interactions among protons and neutrons. Achieving this goal requires solving the…

Kohn-Sham density functional theory is the base of modern computational approaches to electronic structures. Their accuracy vitally relies on the exchange-correlation energy functional, which encapsulates electron-electron interaction…

A previous analysis of scaling, bounds, and inequalities for the non-interacting functionals of thermal density functional theory is extended to the full interacting functionals. The results are obtained from analysis of the related…

Last year, at least 30,000 scientific papers used the Kohn-Sham scheme of density functional theory to solve electronic structure problems in a wide variety of scientific fields, ranging from materials science to biochemistry to…

Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…