Warm dense matter is a highly active research area both at the frontier and interface of material science plasma physics. We assess performance commonly used exchange-correlation (XC) approximation (LDA, PBE, PBEsol, AM05) in spin-polarized inhomogeneous electron gas under warm conditions based on exact path-integral quantum Monte-Carlo calculations. This extends our recent analysis relevance i...

Accurately describing excited states within Kohn-Sham (KS) density functional theory (DFT), particularly those which induce ionization and charge transfer, remains a great challenge. Common exchange-correlation (xc) approximations are unreliable for owing, in part, to the absence of derivative discontinuity xc energy (?), relates many-electron difference corresponding KS difference. We demonstr...

Abstract Despite serious effort, the nature of magnetic interactions and role electron-correlation effects in two-dimensional (2D) van der Waals materials remains elusive. Using CrI 3 as a model system, we show that calculated electronic structure including nonlocal electron correlations yields spin excitations consistent with inelastic neutron-scattering measurements. Remarkably, this approach...

The density functional theory DFT provides a powerful and reliable approach to the electronic structures of manyelectron systems.1,2 The DFT has been extended so that various physical quantities can be chosen as basic variables.3–5 For instance, the spin-density functional theory,6,7 the current-density functional theory CDFT ,8–11 and LDA+U method12–15 are regarded as examples of such extensio...