Related papers: Modified Opposite-Spin-Scaled Double-Hybrid Functi…

Here we suggest a novel hybrid spin noise spectroscopy technique, which is sensitive to the spin Hall effect. It is shown that, while the standard spin-spin correlation function is not sensitive to the spin Hall effect, spin-transverse…

We propose hybrid schemes incorporating exact exchange into thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] for an improved description of nonlocal exchange effects. With a…

By incorporating the nonempirical SCAN semilocal density functional [Sun, Ruzsinszky, and Perdew, Phys. Rev. Lett. 115, 036402 (2015)] in the underlying expression of four existing hybrid and double-hybrid models, we propose one hybrid…

Double-hybrid density functional theory (DHDFT) offers a pathway to accuracies approaching composite wavefunction approaches like G4 theory. However, the GLPT2 (G{\"o}rling 2nd order perturbation theory) term causes them to partially…

The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…

While the inclusion of the nonlocal correlation in fifth rung "double hybrid" functionals is definitely beneficial, one might rightfully ask whether its evaluation in the basis of Kohn-Sham (KS) orbitals has additional value compared to the…

We investigate the capability of density functional theory (DFT) to appropriately describe the spin susceptibility, $\chi_s$, and the intervalley electron-phonon coupling in Li$_x$ZrNCl. At low doping, Li$_x$ZrNCl behaves as a…

The transversity parton distribution remains a poorly known cornerstone in the nucleon spin structure. While the Collins effect in spin asymmetries in Semi-Inclusive DIS (SIDIS) is one crucial tool to address the transversity function, the…

The large and chemically diverse GMTKN55 benchmark was used as a training set for parametrizing composite wave function thermochemistry protocols akin to G4(MP2)XK theory (Chan et al, JCTC 2019, 15, 4478-4484). Even after reparametrization,…

The spin-dependent conductance and spin-polarization of a MoS2 quantum dot are studied in presence (absent) of an external electric field perpendicular to the molybdenum plane. It is shown that in absence of the electric field, the…

Theoretical simulation to phase change materials such as Ge-Sb-Te has suffered from two methodology issues. On the one hand, there is a lack of efficient band gap correction method for density functional theory, which is suitable for these…

Predicting accurate band gaps and optical properties of lower-dimensional materials, including two-dimensional van der Waals (vdW) materials and their heterostructures, remains a challenge within density functional theory (DFT) due to their…

Layered two-dimensional (2D) materials provide a wide range of unique properties as compared to their bulk counterpart, making them ideal for heterogeneous integration for on-chip interconnects. Hence, a detailed understanding of the loss…

Optically active spin defects in van der Waals (vdW) materials have recently emerged as versatile quantum sensors, enabling applications from nanoscale magnetic field detection to the exploration of novel quantum phenomena in condensed…

Two-dimensional molybdenum disulfide (MoS$_2$) featuring atomically thin thickness and unique electronic structure with favorable bandgap has been widely recognized as an attractive new material for the development of the next generation of…

The Co-intercalated NbS$_2$ (Co$_{1/3}$NbS$_2$) compound exhibits large anomalous Hall conductance, likely due to the non-coplanar magnetic ordering of Co spins. In this work, we study the relation between this novel magnetism and the…

Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…

Materials with strong spin orbit coupling (SOC) are essential for realizing spin orbit torque (SOT) based magnetic memory devices. Transition metal dichalcogenides (TMDs) are promising candidates for such appli cations because of their…

We report on the measurement of the spin-dipole (SD) polarizability and of the frequency of the SD oscillation of a two-component Bose-Einstein condensate of sodium atoms occupying the $|3^2S_{1/2}, F=1, m_F=\pm1\rangle$ hyperfine states.…

Without the use of any empirical fitting to experimental or high-level ab initio data, we present a double-hybrid density functional approximation for the exchange-correlation energy, combining the exact Hartree-Fock exchange and…