Related papers: An efficient method for hybrid density functional …
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…
Spin-orbit coupling (SOC) drives interesting and non-trivial phenomena in solid state physics, ranging from topological to magnetic to transport properties. Thorough study of such phenomena often require effective models where SOC term is…
Spin-orbit coupling (SOC) lifts molecular orbital degeneracy, enabling bi-level electronic platforms suitable for next-generation digital devices. However, common light-atom molecular feedstocks exhibit weak SOC due to the absence of heavy…
We propose a computational method that simplifies drastically the inclusion of spin-orbit interaction in density functional theory implemented on localised atomic orbital basis sets. Our method is based on a well-known procedure for…
A first-principles computational method with self-consistent on-site and inter-site Hubbard functionals is able to treat local and non-local Coulomb interactions on an equal footing. To apply the method to understand solids with strong…
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…
The development of new exchange-correlation functionals within density functional theory means that increasingly accurate information is accessible at moderate computational cost. Recently, a newly developed self-consistent hybrid…
Spin-orbit coupling (SOC) relates to the interaction between an electron's motion and its spin, and is ubiquitous in solid-state systems. Although the effect of SOC in normal-state phenomena has been extensively studied, its role in…
A recently developed density functional method, within Hohenberg-Kohn-Sham framework, is used for faithful description of atoms, molecules in Cartesian coordinate grid, by using an LCAO-MO ansatz. Classical Coulomb potential is obtained by…
This paper investigates the dynamics of spin-2 Bose-Einstein condensates (BECs) with rotation and spin-orbit coupling (SOC). In order to better simulate the dynamics, we present an efficient high-order compact splitting Fourier spectral…
Spin-orbit coupling (SOC), the core of numerous condensed-matter phenomena such as nontrivial band gap, magnetocrystalline anisotropy, etc, is generally considered to be appreciable only in heavy elements, detrimental to the synthetization…
Quantum mechanical calculations of core electron binding energies (CEBEs) leading to 2p hole states are relevant to interpreting L-edge x-ray photo-electron spectroscopy (XPS), as well as higher edges. Orbital-optimized density functional…
A simple approximation within the framework of the hybrid methods for the calculation of the electronic structure of solids is presented. By considering only the diagonal elements of the perturbation operator (Hartree-Fock exchange minus…
A new, very fast, implementation of the exact (Fock) exchange operator for electronic structure calculations within the plane-wave pseudopotential method is described in detail for both molecular and periodic systems, and carefully…
We use an effective field theory (EFT) approach to calculate the next to leading order (NLO) gravitational spin-orbit interaction between two spinning compact objects. The NLO spin-orbit interaction provides the most computationally complex…
Spin-orbit coupling in organic crystals is responsible for many spin-relaxation phenomena, going from spin diffusion to intersystem crossing. With the goal of constructing effective spin-orbit Hamiltonians to be used in multiscale…
We demonstrate the emergence of the non-Abelian geometric potentials and thus the three-dimensional (3D) spin-orbit coupling (SOC) for ultracold atoms without using the laser beams. This is achieved by subjecting an atom to a periodic…
The spin-orbit coupling (SOC) affecting the center of mass of ultracold atoms can be simulated using a properly chosen periodic sequence of magnetic pulses. Yet such a method is generally accompanied by micro-motion which hinders a precise…
We investigate the correlation effects on spin-orbit coupling (SOC) in a two-orbital Hubbard model on a square lattice by applying the variational Monte Carlo method. We consider an effective SOC constant $\lambda_{\text{eff}}$ in the…
The accurate modeling of spin-orbit coupling (SOC) effects in diverse complex systems remains a significant challenge due to the high computational demands of density functional theory (DFT) and the limited transferability of existing…