Related papers: On-site approximation for spin-orbit coupling in L…
We consider the simulation of non-abelian gauge potentials in ultracold atom systems with atom-field interaction in the $\Lambda$ configuration where two internal states of an atom are coupled to a third common one with a detuning. We find…
We present a systematic study of the performance of numerical pseudo-atomic orbital basis sets in the calculation of dielectric matrices of extended systems using the self-consistent Sternheimer approach of [F. Giustino et al., Phys. Rev. B…
We present a multi-state implementation of the recently developed FDE-diab methodology [J. Chem. Phys., 148 (2018), 214104] in the Serenity program. The new framework extends the original approach such that any number of charge-localized…
We present a semiclassical trace formula for the canonical partition function of arbitrary one-dimensional systems. The approximation is obtained via the stationary exponent method applied to the phase-space integration of the density…
Electron density prediction stands as a cornerstone challenge in molecular systems, pivotal for various applications such as understanding molecular interactions and conducting precise quantum mechanical calculations. However, the scaling…
A semiclassical quantization condition is derived for Landau levels in general spin-orbit coupled systems. This generalizes the Onsager quantization condition via a matrix-valued phase which describes spin dynamics along the classical…
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…
The excess increase of the local field distribution width $\Delta H\equiv\sigma/\gamma_{\mu}$ (with $\gamma_{\mu}=135.5\,$MHz/T being the gyromagnetic ratio of $\mu^{+}$), and/or the spontaneous magnetic field $H_{\rm spon}$, have been…
We describe a scheme for efficient large-scale electronic-structure calculations based on the combination of the pole expansion and selected inversion (PEXSI) technique with the SIESTA method, which uses numerical atomic orbitals within the…
The interface electronic structure of correlated LaTiO$_3$/SrTiO$_3$ superlattices is investigated by means of the charge self-consistent combination of the local density approximation (LDA) to density functional theory (DFT) with dynamical…
We describe an ab initio method for calculating the electronic structure, electronic transport, and forces acting on the atoms, for atomic scale systems connected to semi-infinite electrodes and with an applied voltage bias. Our method is…
Accurate prediction of spin-state energy difference is crucial for understanding the spin crossover (SCO) phenomena and is very challenging for the density functional approximations, especially for the local and semi-local approximations,…
The random phase approximation (RPA) as formulated as an orbital-dependent, fifth-rung functional within the density functional theory (DFT) framework offers a promising approach for calculating the ground-state energies and the derived…
We present a novel route to constructing cost-efficient semi-empirical approximations for the non-additive kinetic energy in subsystem density functional theory. The developed methodology is based on the use of Slater determinants composed…
We compute the spin-orbit torque in a transition metal heterostructure using Slater-Koster parameterization in the two-center tight-binding approximation and accounting for d-orbitals only. In this method, the spin-orbit coupling is modeled…
By viewing current in the detecting lead of a spintronic device as being an ensemble of flowing spins corresponding to a mixed quantum state, where each spin itself is generally described by an improper mixture generated during the…
Density functional theory has been an essential analysis tool for both theoretical and experimental chemists since accurate hybrid functionals were developed. Here we propose a local hybrid method derived from the optimized effective…
Recent measurements on MgV$_2$O$_4$ single crystal have reignited the debate on the role of spin-orbit (SO) coupling in dictating the orbital order in Vanadium spinel systems. Density functional theory calculations were performed using the…
We proposed and demonstrated a new approach for realizing spin orbit coupling with ultracold atoms. We use orbital levels in a double well potential as pseudospin states. Two-photon Raman transitions between left and right wells induce…
An experimental proposal for realizing spin-orbit (SO) coupling of pseudospin-1 in the ground manifold $^1\Sigma(\upsilon=0)$ of (bosonic) bialkali polar molecules is presented. The three spin components are composed of the ground…