Strong correlations within a symmetry-unbroken ground-state wavefunction can show up in
approximate density functional theory as symmetry-broken spin densities or total densities …

Charge density waves (CDWs) in transition metal dichalcogenides are the subject of
growing scientific interest due to their rich interplay with exotic phases of matter and their …

According to time-dependent density functional theory, the exact exchange-correlation
kernel fxc (n, q, ω) for wave vector q and frequency ω determines not only the ground-state …

Time-dependent density functional theory within the linear response regime provides a solid
mathematical framework to capture excitations. The accuracy of the theory, however, largely …

Based on a nonperturbative scheme to determine the self-energy Σ (k, i ω n) with
automatically satisfying the Ward identity and the total-momentum conservation law, a fully …

Based on a nonperturbative scheme to determine the self-energy\Sigma (k, iw_n) with
automatically satisfying the Ward identity and the total momentum conservation law, a fully …

Kohn-Sham density functional theory is a rigorous formulation of many-electron quantum
mechanics which, for practical purposes, requires approximation of one term in its total …

Abstract Two-dimensional (2D) layered materials, such as transition metal dichalcogenides
(TMDs), are the subject of intense research interest as platforms for both developing …

Although semilocal density functional approximations (DFA) are widely applied, none of
them can capture the long-range van der Waals (vdW) attraction between the separated …

The exact exchange-correlation kernel is a functional derivative of the exact time-dependent
exchange-correlation (XC) potential with respect to the time-dependent density, evaluated at …