相关论文: Assessing the suitability of the Thomas-Fermi-von …

We investigate the source of error in the Thomas-Fermi-von Weizs\"acker (TFW) density functional relative to Kohn-Sham density functional theory (DFT). In particular, through numerical studies on a range of materials, for a variety of…

We present a $\Delta$-machine learning model for obtaining Kohn-Sham accuracy from orbital-free density functional theory (DFT) calculations. In particular, we employ a machine learned force field (MLFF) scheme based on the kernel method to…

According to the Hohenberg-Kohn theorem of density-functional theory (DFT), all observable quantities of systems of interacting electrons can be expressed as functionals of the ground-state density. This includes, in principle, the spin…

The Hohenberg-Kohn theorem of density functional theory (DFT) for the case of electrons interacting with an external magnetic field (that couples to spin only) is examined in more detail than previously. A unexpected generalization is…

We analyze the convergence of the electron density and relative energy with respect to a perfect crystal of a class of volume defects that are compactly contained along one direction while being of infinite extent along the other two using…

We revisit the derivation of the orbital magnetization formula for periodic crystals in current density functional theory (CDFT)[1]. Our new derivation computes the linear response of the energy density to a periodic magnetic field in the…

We use voxel deep neural networks to predict energy densities and functional derivatives of electron kinetic energies for the Thomas-Fermi model and Kohn-Sham density functional theory calculations. We show that the ground-state electron…

We present the first calculations of the inelastic part of the dynamical structure factor (DSF) for warm dense matter (WDM) using Time-Dependent Orbital-Free Density Functional Theory (TD-OF-DFT) and Mixed-Stochastic-Deterministic (mixed)…

We have carried out density-functional theory (DFT) calculations to study the magnetic stability of both ferromagnetic (FM) and anti-ferromagnetic (AFM) states in monolayer 1T-CrTe2. Our results show that the AFM order is lower in energy…

Multi-band Gutzwiller-correlated wave functions reconcile the contrasting concepts of itinerant band electrons versus electrons localized in partially filled atomic shells. The exact evaluation of these variational ground states in the…

The practical success of density functional theory (DFT) is largely credited to the Kohn-Sham approach, which enables the exact calculation of the non-interacting electron kinetic energy via an auxiliary noninteracting system. Yet, the…

We validate the application of our recent orbital-free density functional theory (DFT) approach, [Phys. Rev. Lett. 113, 155006 (2014)], for the calculation of ionic and electronic transport properties of dense plasmas. To this end, we…

We derive an approximate expression for the Gilbert damping coefficient \alpha_G of itinerant electron ferromagnets which is based on their description in terms of spin-density-functional-theory (SDFT) and Kohn-Sham quasiparticle orbitals.…

Orbital-free density functional theory (OF-DFT) constitutes a computationally highly effective tool for modeling electronic structures of systems ranging from room-temperature materials to warm dense matter. Its accuracy critically depends…

The magnetic extension of the Thomas-Fermi-Weizs\"acker kinetic energy is used within density-functional-theory to numerically obtain the ground state densities and energies of two-dimensional quantum dots. The results are thoroughly…

In the density functional (DF) theory of Kohn and Sham, the kinetic energy of the ground state of a system of noninteracting electrons in a general external field is calculated using a set of orbitals. Orbital free methods attempt to…

Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to…

Density functional theory is a standard model for condensed matter theory and computational material science. The accuracy of density functional theory is limited by accuracy of the employed approximation to the exchange-correlation…

Antiferromagnetic (AFM) van der Waals (vdW) materials provide a novel platform for synthetic AFM spintronics, in which the spin-related functionalities are derived from manipulating spin configurations between the layers. Metallic vdW…

Two-dimensional van der Waals (vdW) ferromagnets drive the advancement in spintronic applications and enable the exploration of exotic magnetism in low-dimensional systems. The entanglement of dual $-$ localized and itinerant $-$ nature of…