Related papers: An efficient method for hybrid density functional …
In this chapter we review the quantitative and qualitative aspects of describing the properties of magnetic solids on the basis of electronic Hamiltonian. We show that a spin Hamiltonian approach becomes consistent with an electronic…
Accurate determination of electronic properties of correlated oxides remains a significant challenge for computational theory. Traditional Hubbard-corrected density functional theory (DFT+U) frequently encounters limitations in precisely…
We propose the use of optical lattice clocks operated with fermionic alkaline-earth-atoms to study spin-orbit coupling (SOC) in interacting many-body systems. The SOC emerges naturally during the clock interrogation when atoms are allowed…
Spin-orbit coupling (SOC) is a key interaction in spintronics, allowing an electrical control of spin or magnetization and, vice versa, a magnetic control of electrical current. However, recent advances have revealed much broader…
The coupled cluster method (CCM) is a method of quantum many-body theory that may provide accurate results for the ground-state properties of lattice quantum spin systems even in the presence of strong frustration and for lattices of…
Spin-orbit (SO) coupling -- the interaction between a quantum particle's spin and its momentum -- is ubiquitous in nature, from atoms to solids. In condensed matter systems, SO coupling is crucial for the spin-Hall effect and topological…
Absorption and emission spectra of plasmas with multicharged-ions contain transition arrays with a huge number of coalescent electric-dipole (E1) lines, which are well suited for treatment by the unresolved transition array and derivative…
Modern extensions of density functional theory such as the density functional theory plus U and the density functional theory plus dynamical mean-field theory require choices, including selection of variable (charge vs spin density) for the…
Analytical gradients of the total energy are provided for local density and generalized-gradient hybrid approximations to generalized Kohn-Sham spin-current density functional theory (SCDFT). It is shown that gradients may be determined…
Using orbital angular momentum (OAM) currents in nanoelectronics, for example, for magnetization manipulation via spin-orbit torque (SOT), represents a growing field known as "spin-orbitronics". Here, using the density functional theory…
We investigate the interplay of spin-orbit coupling (SOC) and electronic correlations in Sr2RuO4 using dynamical mean-field theory. We find that SOC does not affect the correlation-induced renormalizations, which validates the Hund's metal…
We present a purely numerical approach in Cartesian grid, for efficient computation of Hartree-Fock (HF) exchange contribution in the HF and density functional theory models. This takes inspiration from a recently developed algorithm [Liu…
The use of the LCAO (Linear Combination of Atomic Orbitals) method for excited states involves products of orbitals that are known to be linearly dependent. We identify a basis in the space of orbital products that is local for orbitals of…
We have performed a systematic study of the emergence of meta-stable states in density functional theory plus Hubbard U (DFT+U ) simulations of NiO, CoO, FeO. Particular attention is given to the spin-polarization of the…
The Hermitian Hamiltonian of a spin one-half particle with spin-orbit coupling (SOC) confined to a surface that is embedded in a three-dimensional space spanned by a general Orthogonal Curvilinear Coordinate (OCC) is constructed. A gauge…
Tunable synthetic spin-orbit coupling (s-SOC) is one of the key challenges in various quantum systems, such as ultracold atomic gases, topological superconductors, and semiconductor quantum dots. Here we experimentally demonstrate…
Materials with spin-orbit coupling are of great interest for various spintronics applications due to the efficient electrical generation and detection of spin-polarized electrons. Over the past decade, many materials have been studied,…
Recent experimental breakthroughs, particularly for single-qubit and two-qubit gates exceeding the error correction threshold, highlight silicon spin qubits as leading candidates for fault-tolerant quantum computation. In the existing…
Spin-orbital coupling (SOC) and parity-time ($\mathcal{PT}$) symmetry both have attracted paramount research interest in condensed matter physics, cold atom physics, optics and acoustics to develop spintronics, quantum computation, precise…
Spin-orbit coupling induces a current density in the ground state, which consequently requires a generalization for meta-generalized gradient approximations. That is, the exchange-correlation energy has to be constructed as an explicit…