Related papers: Meta-GGA Performance in Solids at Almost GGA Cost
Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for the prediction of the electronic and structural properties…
A high-precision branching ratio measurement for the superallowed Fermi $\beta^{+}$ emitter $^{62}$Ga was performed with the Gamma-Ray Infrastructure for Fundamental Investigations of Nuclei (GRIFFIN) spectrometer at the Isotope Separator…
The structural evolution of laser-excited systems of gold has previously been measured through ultrafast MeV electron diffraction. However, there has been a long-standing inability of atomistic simulations to provide a consistent picture of…
The spin degree of freedom in solids offers opportunities beyond charge-based electronics and is actively investigated for both spintronics and quantum computation. However, the interplay of these spins with their native environment can…
Using an isolated Milky Way-mass galaxy simulation, we compare results from 9 state-of-the-art gravito-hydrodynamics codes widely used in the numerical community. We utilize the infrastructure we have built for the AGORA High-resolution…
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…
Owing to the forecasted improved sensitivity of ground-based gravitational-wave detectors, new research avenues will become accessible. This is the case for gravitational-wave strong lensing, predicted with a non-negligible observation rate…
Smooth, highly accurate analytical representations of Fermi-Dirac (FD) integral combinations important in free-energy density functional calculations are presented. Specific forms include those that occur in the local density approximation…
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…
We present a refined and improved study of the influence of screening on the effective fine structure constant of graphene, $\alpha^*$, as measured in graphite using inelastic x-ray scattering. This follow-up to our previous study [J. P.…
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…
Density functional calculations on atoms are often used for determining accurate initial guesses as well as generating various types of pseudopotential approximations and efficient atomic-orbital basis sets for polyatomic calculations. To…
Using first-principal density functional theory (DFT) we explained the importance of pseudopotential for decribing the electronic and vibrational properties of rutile TiO2 (R-TiO2). Calculations were performed using the generalized gradient…
We report that an ultra-thin, post-oxidized aluminum epilayer grown on the AlGaAs surface works as a high-quality tunnel barrier for spin injection from a ferromagnetic metal to a semiconductor. One of the key points of the present…
We report density functional theory (DFT) band structure calculations on the transparent conducting oxides CuAlO2, CuGaO2, CuInO2 and CuCrO2. The use of the hybrid functional sX-LDA leads to considerably improved electronic properties…
Appropriate consideration of the electron correlation is essential to reproduce the intriguing metal-insulator transition accompanying the Peierls-type structural transition in VO$_2$. In the density functional theory-based approach, this…
Refined calculations of the radial mismatch correction, $\delta_{C2}$, to superallowed $0^+\rightarrow0^+$ nuclear $\beta$ decay are performed using the shell model with realistic Woods-Saxon radial wave functions. Two important…
The two-dimensional electron system found between LaAlO3 and SrTiO3 hosts a variety of physical phenomena that can be tuned through external stimuli. This allows for electronic devices controlling magnetism, spin-orbit coupling, and…
We present the self-consistent implementation of current-dependent (hybrid) meta generalized gradient approximation (mGGA) density functionals using London atomic orbitals. A previously proposed generalized kinetic energy density is…
We visualize the Kohn-Sham kinetic energy density (KED), and the ingredients -- the electron density, its gradient and Laplacian -- used to construct orbital-free models of it, for the AE6 test set of molecules. These are compared to…