Jellium, also known as the uniform electron gas (UEG) or homogeneous electron gas (HEG), is a quantum mechanical model of interacting free electrons in a solid where the complementary positive charges are not atomic nuclei but instead an idealized background of …

The alkali metals are remarkably well represented by energy of HEG plus at-tractive interaction with the positive cores. With this model, the total energy per electron tot= E total N = 1:105 r2 s 0:458 r + c 1 2 r + R (33) where cis the correlation energy per electron, is the Madelung constant for point charges and

In 1927, Thomas and Fermi realized that the ground state energy of the Homo-geneous Electron Gas (HEG) is a function of electron density alone. Imagine an in nite suspense of HEG, if we study a small chunk of it, say a box with side l, then we can solve the familiar particle in a periodic box problem and get.

The two-dimensional (2D) homogeneous electron gas (HEG) is a fundamental model in quantum many-body physics. It is important to theoretical and computational studies, where exchange-correlation energies computed in it serve as the foundation for density-functional calculations.

Local-density approximations (LDA) are a class of approximations to the exchange – correlation (XC) energy functional in density functional theory (DFT) that depend solely upon the value of the electronic density at each point in space (and not, for example, derivatives of the density or the Kohn–Sham orbitals).

2023年12月13日 · The homogeneous electron gas (HEG) 1 underlies practical approximations in density functional theory (DFT) 2,3 and is a useful model of metallic systems. Density functional approximations built upon the constraint of the HEG limit have predictive power to capture a wide range of electronic phenomena.

In this paper, we develop a periodic neural network Ansatz, dubbed wave function Ansatz (but periodic) (WAP)-net and outlined in Fig. 1, to describe the ground state of the ho-mogeneous electron gas (HEG) over a broad density regime.

2022年10月18日 · Choosing instead a homogeneous electron gas (HEG) model for the projection states ϕ σ HEG (r ⃗ − r ⃗ m) = ρ σ − 1 / 2 (r ⃗ m) γ HEG (ρ σ (r ⃗ m), | r ⃗ − r ⃗ m |) ensures that the occupancies n σ (r ⃗ m) are independent of uniform density scaling.

2020年5月11日 · The homogeneous electron gas is one of the most studied model systems in condensed matter physics. It is also at the basis of the large majority of approximations to...

Simulation algorithm for the HEG model. In the chemical industry, multi-hazard (toxic, flammable, and explosive) materials such as acrylonitrile are stored, transported, and processed in large...