Related papers: Meta-GGA Performance in Solids at Almost GGA Cost
Crystalline membranes at finite temperatures have an anomalous behavior of the bending rigidity that makes them more rigid in the long wavelength limit. This issue is particularly relevant for applications of graphene in nano- and…
Self-interaction error (SIE), arising from the imperfect cancellation of the spurious classical Coulomb interaction between an electron and itself, is a persistent challenge in modern density functional approximations. This issue is…
The intermediate- and high-spin level structure of the odd-$A$ $^{69}$Ga nucleus was investigated via the $^{26}$Mg($^{48}$Ca, $p4n\gamma$) fusion evaporation reaction at a beam energy of 195 MeV. The experiment was performed using the…
We performed density functional calculations to estimate the formation energies of intermetallic alloys. We used two semilocal approximations, the generalized gradient approximation (GGA) by Perdew-Burke-Ernzerhof (PBE) and the strongly…
We update predictions for the gravitational wave (GW) signal from a strongly supercooled phase transition in an illustrative classically conformal U(1)$_{B-L}$ model. We implement $\propto \gamma^2$ scaling of the friction on the bubble…
Density functional theory is a standard model for condensed matter theory and computational material science. The accuracy of density functional theory is limited by accuracy of the employed approximation to the exchange-correlation…
Under a certain scaling, the electron densities of finite systems become both large and slowly-varying, so that the gradient expansions of the density functionals for the Kohn-Sham kinetic and exchange energies become asymptotically exact…
The modified Becke-Johnson meta-GGA potential of density functional theory has been shown to be the best exchange-correlation potential to determine band gaps of crystalline solids. However, it cannot be consistently used for the electronic…
Spin relaxation and decoherence is at the heart of spintronics and spin-based quantum information science. Currently, theoretical approaches that can accurately predict spin relaxation of general solids including necessary scattering…
Density functional calculations of Rydberg excited states up to high energy are carried out for several molecules using an approach where the orbitals are variationally optimized by converging on saddle points on the electronic energy…
Modern advances in generating ultrabright electron beams have unlocked unprecedented experimental advances based on synchrotron radiation. Current challenges lie in improving the quality of electron sources with novel photocathode materials…
A fast simulation method is presented for a depleted monolithic active pixel sensor, which uses a data driven parameterization of the charge collection and propagation. This approach provides an efficient alternative to TCAD simulations,…
We present a general solution for the radiation intensity in front of a purely absorbing slab moving toward an observer at constant speed and with a constant temperature. The solution is obtained by integrating the lab-frame radiation…
Solid-state platforms based on electro-nuclear spin systems are attractive candidates for rotation sensing due to their excellent sensitivity, stability, and compact size, compatible with industrial applications. Conventional spin-based…
In this work, we developed and showcased the occ-RI-K algorithm to compute the exact exchange contribution in density functional calculations of solids near the basis set limit. Within the gaussian planewave (GPW) density fitting, our…
The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…
The ultrawide-bandgap semiconductor $\beta$-Ga2O3 holds exceptional promise for next-generation power electronics and deep-ultraviolet optoelectronics, yet its widespread application is hindered by the lack of cost-effective, high-quality…
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…
GaN is a wide-bandgap semiconductor used in high-efficiency LEDs and solar cells. The solid is produced industrially at high chemical purities by deposition from a vapour phase, and oxygen may be included at this stage. Oxidation represents…
We extend the previously proposed one-parameter double-hybrid density-functional theory [K. Sharkas, J. Toulouse, and A. Savin, J. Chem. Phys. 134, 064113 (2011)] to meta-generalized-gradient-approximation (meta-GGA) exchange-correlation…