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

We investigate the interplay of electronic correlations and spin-orbit coupling (SOC) for a one-band and a two-band honeycomb lattice model. The main difference between the two models concerning SOC is that in the one-band case the SOC is a…

Engineered spin-orbit coupling (SOC) in cold atom systems can aid in the study of novel synthetic materials and complex condensed matter phenomena. Despite great advances, alkali atom SOC systems are hindered by heating from spontaneous…

We demonstrate the feasibility of performing sufficient configurational sampling of disordered oxides directly from first principles without resorting to the use of fitted models such as cluster expansion. This is achieved by harnessing the…

In this work, we consider the numerical computation of ground states and dynamics of single-component Bose-Einstein condensates (BECs). The corresponding models are spatially discretized with a multiscale finite element approach known as…

The semi-metallic behavior of the perovskite iridate SrIrO3 shifts the end-member of the strongly spin-orbit (SO) coupled Ruddlesden-Popper series Srn+1IrnO3n+1 away from the Mott insulating regime and the half-filled pseudospin Jeff=1/2…

A method to calculate NMR J-coupling constants from first principles in extended systems is presented. It is based on density functional theory and is formulated within a planewave-pseudopotential framework. The all-electron properties are…

This paper establishes the first-order convergence rate for the ergodic error of numerical approximations to a class of stochastic ODEs (SODEs) with superlinear coefficients and multiplicative noise. By leveraging the generator approach to…

By introducing a basis for a novel realization of the SU(4) Lie algebra, we exactly solve a spin-orbital chain with one-ion $L$-$S$ coupling (OILSC) via the Bethe ansatz (BA) approach. In the context of different Land\'e $g$ factors of the…

For molecules and solids, we developed efficient MPI-parallel algorithms for evaluating the second-order exchange term with bare, statically screened, and dynamically screened interactions. We employ the resulting term in a fully…

Electronic structure calculations, such as in the Hartree-Fock or Kohn-Sham density functional approach, require an initial guess for the molecular orbitals. The quality of the initial guess has a significant impact on the speed of…

We study the symmetry properties of the single-band Hubbard model with general spin-orbit coupling (SOC) on the Kagome lattice. We show that the global U(1) spin-rotational symmetry is present in the Hubbard Hamiltonian owing to the…

The synchronization problem over the special orthogonal group $SO(d)$ consists of estimating a set of unknown rotations $R_1,R_2,...,R_n$ from noisy measurements of a subset of their pairwise ratios $R_{i}^{-1}R_{j}$. The problem has found…

Starting from the multiorbital Hubbard model for the t2g-bands of RTiO3 (R= Y, Gd, Sm, and La), where all parameters have been derived from the first-principles calculations, we construct an effective superexchange (SE) spin model, by…

Spatially localized one-electron orbitals, orthogonal and nonorthogonal, are widely used in electronic structure theory to describe chemical bonding and speed up calculations. In order to avoid linear dependencies of localized orbitals, the…

This work considers an Ising model on the Apollonian network, where the exchange constant $J_{i,j}\sim1/(k_ik_j)^\mu$ between two neighboring spins $(i,j)$ is a function of the degree $k$ of both spins. Using the exact geometrical…

The interplay between spin and orbital degrees of freedom gives rise to a variety of emergent phases in correlated 4d and 5d transition-metal systems. Strong spin-orbit coupling (SOC) significantly alters Jahn-Teller (JT) physics, often…

Recent numerical and theoretical studies on the two-dimensional $J$-$Q_3$ model suggests that the deconfined quantum critical point is actually a $SO(5)$-symmetry-enhanced first-order phase transition that is spontaneously broken to $O(4)$.…

Extremal Optimization (EO), a new local search heuristic, is used to approximate ground states of the mean-field spin glass model introduced by Sherrington and Kirkpatrick. The implementation extends the applicability of EO to systems with…

We investigate the localization transition for a simple model of interface which interacts with an inhomonegeous defect plane. The interface is modeled by the graph of a function $\phi: \mathbb Z^2 \to \mathbb Z$,and the disorder is given…

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…