Related papers: Modified Opposite-Spin-Scaled Double-Hybrid Functi…
Recently, we introduced the screened-exchange range-separated hybrid (SE-RSH) functional to account for spatially dependent dielectric screening in complex materials. The SE-RSH functional has shown good performance in predicting the…
We propose a long-range corrected hybrid meta-GGA functional, based on a global hybrid meta-GGA functional, M05 [Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Phys. 123, 161103 (2005)], and empirical atom-atom dispersion corrections.…
Conformational energies of n-butane, n-pentane, and n-hexane have been calculated at the CCSD(T) level and at or near the basis set limit. Post-CCSD(T) contribution were considered and found to be unimportant. The data thus obtained were…
Little is known about the role of weak interlayer coupling in the second harmonic generation (SHG) effects of two-dimensional van der Waals (vdW) systems. In this article, taking homo-bilayer $MoS_2/MoS_2$ and hetero-bilayer $MoS_2/MoSe_2$…
Within the LO QCD parton model of SIDIS with unintegrated quark distribution and fragmentation functions we study the transverse momentum and azimuthal dependencies of the double spin asymmetries $A_{LT}$ and $A_{LL}$. For later we include…
Orthogonal time frequency space (OTFS) modulation has emerged as a robust solution for high-mobility wireless communications. However, conventional detection algorithms, such as linear equalizers and message passing (MP) methods, either…
A new method is presented that allows for efficient evaluation of spin-orbit coupling (SOC) in density-functional theory calculations. In the so-called second-variational scheme, where Kohn-Sham functions obtained in a scalar-relativistic…
Synthetic spin-orbit coupling in cold atoms couples the pseudo-spin and spatial degrees of freedom, and therefore the inherent spin symmetry of the system plays an important role. In systems of two pseudo-spin degrees, two particles contain…
Metal-oxide-semiconductor (MOS) technology is a promising platform for developing quantum computers based on spin qubits. Scaling this approach will benefit from compact and sensitive sensors that minimize constraints on qubit connectivity…
We study theoretically the ultrafast spin dynamics of II-VI diluted magnetic semiconductors in the presence of spin-orbit interaction. Our goal is to explore the interplay or competition between the exchange $sd$-coupling and the spin-orbit…
Monolayer transition-metal dichalcogenides (TMDCs) present high second-order optical nonlinearity, which is extremely desirable for, e.g., frequency conversion in nonlinear photonic devices. On the other hand, the atomic thickness of 2D…
A range-separated double-hybrid (RSDH) scheme which generalizes the usual range-separated hybrids and double hybrids is developed. This scheme consistently uses a two-parameter Coulomb-attenuating-method (CAM)-like decomposition of the…
It is well-known that conformal embeddings can be used to construct non-diagonal modular invariants for affine lie algebras. This idea can be extended to construct infinite series of non-diagonal modular invariants for coset CFTs. In this…
Mapping the physical dipolar Hamiltonian of a solid-state network of nuclear spins onto a system of nearest-neighbor couplings would be extremely useful for a variety of quantum information processing applications, as well as NMR structural…
Photonic integrated switches that are both space and wavelength selective are a highly promising technology for data-intensive applications as they benefit from multi-dimensional manipulation of optical signals. However, scaling these…
Spin clustering in diluted magnetic semiconductors (DMS) arises from antiferromagnetic exchange between neighboring magnetic cations and is a strong function of reduced dimensionality. Epitaxially-grown single monolayers and abrupt…
The charge delocalization error, besides nondynamic correlation, has been a major challenge to density functional theory. Contemporary functionals undershoot the dissociation of symmetric charged dimers A2+, a simple but stringent test,…
DFT is used throughout nanoscience, especially when modeling spin-dependent properties that are important in spintronics. But standard quantum chemical methods (both CCSD(T) and self-consistent semilocal density functional calculations)…
Measuring the Hamiltonian of dipolar coupled spin systems is usually a difficult task due to the high complexity of their spectra. Currently, molecules with unknown geometrical structure and low symmetry are extremely tedious or impossible…
We present a comparative study of the spatial distribution of the spin density (SD) of the ground state of CuCl2 using Density Functional Theory (DFT), quantum Monte Carlo (QMC), and post-Hartree-Fock wavefunction theory (WFT). A number of…