相关论文: Single-site orthogonalization for first-principles…

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…

We present an atomic orbital based approximate scheme for self-interaction correction (SIC) to the local density approximation of density functional theory. The method, based on the idea of Filippetti and Spaldin [Phys. Rev. B 67, 125109…

A new simulation technique to obtain the synchronized steady-state solutions existing in coupled oscillator systems is presented. The technique departs from a semi-analytical formulation presented in previous works. It extends the model of…

The Chain-of-states(CoS) methods like nudge elastic band(NEB) method can be used to determine the minimum energy path (MEP) and transition state (TS) between two end local minima. However, the CoS methods are inefficient for difficult cases…

Spin-orbit (SO) coupling has led to numerously exciting phenomena in electron systems, for instance, the recently discovered topological insulator. The synthesized SO coupling with ultracold neutral atoms opens a new avenue of quantum…

Linear-response time-dependent density functional theory (LR-TDDFT) for core level spectroscopy using standard local functionals suffers from self-interaction error and a lack of orbital relaxation upon creation of the core hole. As a…

A variational integrator of arbitrarily high-order on the special orthogonal group $SO(n)$ is constructed using the polar decomposition and the constrained Galerkin method. It has the advantage of avoiding the second-order derivative of the…

We propose a new central synergistic hybrid approach for global exponential stabilization on the Special Orthogonal group SO(3). We introduce a new switching concept relying on a central family of (possibly) non-differentiable potential…

The Schroedinger equation for position-dependent mass singular oscillators is solved by means of the factorization method and point transformations. These systems share their spectrum with the conventional singular oscillator. Ladder…

Spin-orbit coupling (SOC) is an essential ingredient in topological materials, conventional and quantum-gas based alike.~Engineered spin-orbit coupling in ultracold atom systems --unique in their experimental control and measurement…

Site-occupation embedding theory (SOET) [B. Senjean et al., Phys. Rev. B 97, 235105 (2018)] is an in-principle exact embedding method combining wavefunction theory and density functional theory that gave promising results when applied to…

We describe a stochastic series expansion (SSE) quantum Monte Carlo method for a two-dimensional S=1/2 XY-model (or, equivalently, hard-core bosons at half-filling) which in addition to the standard pair interaction J includes a…

Employing first principles electronic structure calculations in conjunction with the frozen-magnon method we calculate exchange interactions, spin-wave dispersion, and spin-wave stiffness constants in inverse-Heusler-based spin gapless…

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…

We show numerically that the `deconfined' quantum critical point between the N\'eel antiferromagnet and the columnar valence-bond-solid, for a square lattice of spin-1/2s, has an emergent $SO(5)$ symmetry. This symmetry allows the N\'eel…

A novel Gaussian-Sinc mixed basis set for the calculation of the one-electron electronic structure within a uniform magnetic field in three dimensions is presented. The one-electron system is used to demonstrate the utility of this new…

The notions of coherence and superposition are conceptually the same; however, an important distinction exists between their resource-theoretic formulations. Namely, while basis states are orthogonal in the resource theory of coherence,…

We consider determination of spin-orbit (SO) coupling constants for the two-dimensional electron gas from measurements of electric properties in rotated in-plane magnetic field. %Due to the interplay Due to the SO coupling the electron…

Given a set of Kohn-Sham orbitals from an insulating system, we present a simple, robust, efficient and highly parallelizable method to construct a set of, optionally orthogonal, localized basis functions for the associated subspace. Our…

A Nystrom-based high-order (HO) discretization scheme for surface integral equations (SIEs) for analyzing the electroencephalography (EEG) forward problem is proposed in this work. We use HO surface elements and interpolation functions for…