Related papers: Self-consistent Hessian-level meta-generalized gra…
We present a physically motivated correlation functional belonging to the meta-generalized gradient approximation (meta-GGA) rung, which can be supplemented with long-range dispersion corrections without introducing double-counting of…
This work studies a composite minimization problem involving a differentiable function q and a nonsmooth function h, both of which may be nonconvex. This problem is ubiquitous in signal processing and machine learning yet remains…
Mejia-Rodriguez and Trickey recently proposed a procedure for removing the explicit dependence of meta-GGA exchange-correlation energy functionals $E_{\rm xc}$ on the kinetic energy density $\tau$. We present a simple modification to this…
We investigate the behavior of three-dimensional (3D) exchange-correlation energy functional approximations of density functional theory in anisotropic systems with two-dimensional (2D) character. Using two simple models, quasi-2D electron…
We explicitly build a generalized local-density approximation (GLDA) correlation functional based on one-dimensional (1D) uniform electron gases (UEGs). The fundamental parameters of the GLDA \textemdash a generalization of the widely-known…
Analytical forces have been derived in the Lagrangian framework for several random phase approximation (RPA) correlated total energy methods based on the range separated hybrid (RSH) approach, which combines a short-range density functional…
We introduce a generalization (gLDA) of the traditional Local Density Approximation (LDA) within density functional theory. The gLDA uses both the one-electron Seitz radius $\rs$ and a two-electron hole curvature parameter $\eta$ at each…
The dispersion of Rashba-split heavy-hole subbands in GaAs two-dimensional hole gases (2DHGs) is difficult to access experimentally because strong heavy-hole-light-hole mixing produces non-parabolicity and breaks the usual correspondence…
We obtain new quantitative estimates of the vanishing viscosity approximation for time-dependent, degenerate, Hamilton-Jacobi equations that are neither concave nor convex in the gradient and Hessian entries of the form $\partial_t…
The construction of meta generalized gradient approximations based on the density matrix expansion (DME) is considered as one of the most accurate technique to design semilocal exchange energy functionals in two-dimensional density…
The stability of high-pressure phases of hydrogen remains a central question in condensed matter physics, where both experimental observations and theoretical predictions are highly sensitive to methodological choices. Here, we revisit the…
First-principles calculations within the weighted density approximation (WDA) were performed for ground state properties of ferroelectric perovskites PbTiO$_3$, BaTiO$_3$, SrTiO$_3$, KNbO$_3$ and KTaO$_3$. We used the plane-wave…
The Pb/Si(111) thin films were simulated within the density functional theory (DFT). The well-known Perdew-Burke-Ernzerhof (PBE) version of the generalized gradient approximation (GGA) and its recent nonempirical successor Wu-Cohen (WC)…
The Heyd-Scuseria-Ernzerhof (HSE) hybrid functional has become a widely used tool for theoretical calculations of point defects in semiconductors. It generally offers a satisfactory qualitative description of defect properties, including…
Boltzmann transport calculations based on band structures generated with density functional theory (DFT) are often used in the discovery and analysis of thermoelectric materials. In standard implementations, such calculations require dense…
The SCAN meta-GGA exchange-correlation functional [Phys. Rev. Lett. 115, 036402 (2015)] is constructed as a chemical environment-determined interpolation between two separate energy densities: one describes single orbital electron densities…
In a previous work it was shown that the inclusion of exact exchange is essential for a first principles description of both the electronic- and the vibrational properties of TiSe$_2$, M. Hellgren et al. [Phys. Rev. Lett. 119, 176401…
A model of localized electron wave packets (EWPs), floating and breathing Gaussians with non-orthogonal valence-bond spin-coupling, is applied to compute the high-harmonic generation (HHG) spectrum from a LiH molecule induced by an intense…
Motivated by the resurgence of electronic and optical property design in ordered fluoride and oxyfluoride compounds, we present a density functional theory (DFT) study on 19 materials with structures, ranging from simple to complex, and…
The relativistic Hartree-Bogoliubov (RHB) model is extended to include density dependent meson-nucleon couplings. The effective Lagrangian is characterized by a phenomenological density dependence for the $\sigma$, $\omega$ and $\rho$…