Related papers: Meta-GGA Performance in Solids at Almost GGA Cost

The exchange and correlation $E_{xc}$ of strongly correlated electrons in 2D layers of finite width are studied as a function of the density parameter $r_s$, spin-polarization $\zeta$ and the temperature $T$. We explicitly treat…

Simulating solids with quantum chemistry methods and Gaussian-type orbitals (GTOs) has been gaining popularity. Nonetheless, there are few systematic studies that assess the basis set incompleteness error (BSIE) in these GTO-based…

We present the second release of the $\texttt{GR-Athena++}$ waveform catalog, comprising four new quasi-circular, non-precessing, spinning binary black hole simulations. These simulations are performed at high resolutions and represent a…

In recent work, generalized gradient approximations (GGA's) have been constructed from the energy density of the Airy gas for exchange but not for correlation. We report the random phase approximation (RPA) conventional correlation energy…

SERF magnetometers based on dense ensembles of alkali-metal spins are precision quantum sensors that hold the record of measured and projected sensitivity to magnetic fields, in the $\mu\textrm{G}-\textrm{mG}$ range. At geomagnetic fields…

We test Laplacian-level meta-generalized gradient approximation (meta-GGA) non-interacting kinetic energy functionals based on the fourth-order gradient expansion (GE4). We consider several well known Laplacian-level meta-GGAs from…

We show how one can construct \alert{a simple} exchange functional by extending the well-know local-density approximation (LDA) to finite uniform electron gases. This new generalized local-density approximation (GLDA) functional uses only…

By combining the {\it LAMOST} and {\it Gaia} data, we investigate the vertical phase mixing across the Galactic disk. Our results confirm the existence of the phase space snail shells (or phase spirals) from 6 to 12 kpc. We find that…

Kohn-Sham density functional theory (DFT) is widely used for screening color centers in semiconductors. While the Perdew-Burke-Ernzerhof (PBE) functional is efficient, it often lacks precision in describing defects. The…

The odd-odd fp-shell nucleus 52Sc was investigated using in-beam gamma-ray spectroscopy following secondary fragmentation of a 55V and 57Cr cocktail beam. Aside from the known gamma-ray transition at 674(5)keV, a new decay at E_gamma=212(3)…

We report a series of calculations testing the predictions of the Tran-Blaha functional for the electronic structure and magnetic properties of condensed systems. We find a general improvement in the properties of semiconducting and…

We investigate the electronic properties of the LaAlO3/SrTiO3 interface using density functional theory. In contrast to previous studies, which relied on (semi-)local functionals and the GGA+U method, we here use a recently developed hybrid…

Lewin and Lieb have recently proven several new bounds on the exchange-correlation energy that complement the Lieb-Oxford bound. We test these bounds for atoms, for slowly-varying gases, and for Hooke's atom, finding them usually less…

Strong spin-orbit coupling, resulting in the formation of spin-momentum-locked surface states, endows topological insulators with superior spin-to-charge conversion characteristics, though the dynamics that govern it have remained elusive.…

MALTA2 is a Depleted Monolithic Active Pixel Sensor designed to meet the challenging requirements of future collider experiments, in particularly extreme radiation tolerance and high hit rate. The sensor is fabricated in a modified Tower…

To optimize the performance of the Collinear Resonance Ionization Spectroscopy (CRIS) experiment at CERN-ISOLDE, technical upgrades are continuously introduced, aiming to enhance its sensitivity, precision, stability, and efficiency.…

We introduce a systematic analysis of density functional approximation errors in solids by separating functional-driven from density-driven contributions using quantum Monte Carlo densities of silicon, sodium chloride, and copper as…

We determine both representations of the Fundamental Plane [Re Sig^a Ie^b and Re (Sig^2/Ie)^lambda] and the luminosity-effective phase space density [L fe^(-gamma)] scaling relation for N-body remnants of binary mergers of spiral-like…

High-energy-resolution GaN $\alpha$-particle detectors have significant potential for space radiation, nuclear instrumentation, and harsh-environment applications. However, existing GaN $\alpha$-particle detectors still face several key…

We report the observation of tunable spin-orbit coupling (SOC) for ultracold $^{87}$Rb atoms in hyperfine spin-1 states. Different from most earlier experiments where atomic SOC of pseudo-spin-1/2 are synthesized with Raman coupling lasers,…