Related papers: Gradient correction scheme for bulk and defect pos…
Based on the first-principles calculations, we perform an initiatory statistical assessment on the reliability level of theoretical positron lifetime of bulk material. We found the original generalized gradient approximation (GGA) form of…
Several first-principles calculations of positron-annihilation characteristics in solids have added gradient corrections to the local-density approximation within the theory by Arponen and Pajanne [Ann. Phys. (N.Y.) 121, 343 (1979)] since…
We present first-principles approaches based on density functional theory for calculating positron states and annihilation characteristics in condensed matter. The treatment of the electron-positron correlation effects (the enhancement of…
Positron annihilation spectroscopy is often used to analyze the local electronic structure of materials of technological interest. Reliable theoretical tools are crucial to interpret the measured spectra. Here, we propose a parameter-free…
We present a study of the equilibrium properties of $sp$-bonded solids within the pseudopotential approach, employing recently proposed generalized gradient approximation (GGA) exchange correlation functionals. We analyze the effects of the…
Successful modern generalized gradient approximations (GGA) are biased toward atomic energies. Restoration of the first-principles gradient expansion for the exchange energy over a wide range of density gradients eliminates this bias. We…
We present a new nonempirical density functional generalized gradient approximation (GGA) that gives significant improvements for lattice constants, crystal structures, and metal surface energies over the most popular Perdew-Burke-Ernzerhof…
We make a gradient correction to a new local density approximation form of positron-electron correlation. Then the positron lifetimes and affinities are probed by using these two approximation forms based on three electronic-structure…
Significant advances in deep learning have led to more widely used and precise neural network-based generative models such as Generative Adversarial Networks (GANs). We introduce a post-hoc correction to deep generative models to further…
We present an analysis of positron lifetimes in solids with unprecedented depth. Instead of modeling correlation effects with density functionals, we study positron-electron wave functions with long-range correlations included. This gives…
Positron lifetimes have been calculated in bulk and monovacancies for most of the elements of the periodic table. Self-consistent and non-self-consistent schemes have been used for the calculation of the electronic structure in the solid,…
Successful modern generalized gradient approximations (GGA's) are biased toward atomic energies. Restoration of the first-principles gradient expansion for exchange over a wide range of density gradients eliminates this bias. We introduce…
The ground-state energy, electron density, and related properties of ordinary matter can be computed efficiently when the exchange-correlation energy as a functional of the density is approximated semilocally. We propose the first meta-GGA…
A simple, novel, non-empirical, constraint-based orbital-free generalized gradient approximation (GGA) non-interacting kinetic energy density functional is presented along with illustrative applications. The innovation is adaptation of…
The Jacob's ladder of density functional theory (DFT) proposes the compelling view that by extending the form of successful approximations -- being guided by exact conditions and selected (least empirical) norms -- upper rungs will do…
Variance-reduced stochastic gradient methods have gained popularity in recent times. Several variants exist with different strategies for the storing and sampling of gradients and this work concerns the interactions between these two…
Functionals of the meta-generalized gradient approximation (MGGA) are nowadays widely used in chemistry and solid-state physics for the simulation of electronic systems like molecules, solids, or surfaces. Due to their dependency on the…
Meta-generalized gradient approximations (meta-GGAs) on the third rung of the functional hierarchy are gaining increasing relevance for the electronic structure. Meta-GGAs are constructed from numerous ingredients including the orbital…
One of the standard generalized-gradient approximations (GGAs) in use in modern electronic-structure theory, PBE, and a recently proposed modification designed specifically for solids, PBEsol, are identified as particular members of a…
The electron density, its gradient, and the Kohn-Sham orbital kinetic energy density are the local ingredients of a meta-generalized gradient approximation (meta-GGA). We construct a meta-GGA density functional for the exchange-correlation…