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

For large-scale computation of the exchange coupling constants $J_{ij}$, we reconstruct the Liechtenstein formula for localized orbital representation and simplify the energy integrations by adopting the finite pole approximation of the…

In this article, we study mathematically and numerically the ground states of three-component rotating spin-orbit coupled (SOC) spin-1 Bose-Einstein condensates modeled by the coupled Gross-Pitaevskii equations (CGPEs). Firstly, we…

Exchange coupling constants ($J$) are fundamental to the understanding of spin spectra of magnetic systems. Here we investigate the broken-symmetry (BS) approaches of Noodleman and Yamaguchi in conjunction with coupled cluster (CC) methods…

We study the scaling behavior of the R\'enyi entanglement entropy with smooth boundaries at the phase transition point of the two-dimensional $J-Q_3$ model. Using the recently developed scaling formula [Deng {\it et al.}, Phys. Rev. B…

This work concerns the computation of ground states of two-component spin-orbit coupled Bose-Einstein condensates (SO-coupled BECs), modelled by a coupled nonlinear eigenvalue problem of Gross-Pitaevskii type. Spin-orbit coupling gives rise…

In first-principles calculations, hybrid functional is often used to improve accuracy from local exchange correlation functionals. A drawback is that evaluating the hybrid functional needs significantly more computing effort. When…

We prove first-order convergence of semi-discrete monotone finite difference schemes for Hamilton--Jacobi equations on the Wasserstein space over a finite graph. A central challenge is the boundary degeneracy of the Wasserstein simplex,…

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…

We use the temperature of the structural phase transition to determine the Jahn-Teller (JT) coupling constant in the model derived for LaMnO$_3$ which includes both the superexchange between S=2 spins and the JT effect. We also investigate…

In this paper, we study the numerical simulation of stochastic differential equations (SDEs) on the special orthogonal Lie group $\text{SO}(n)$. We propose a geometry-preserving numerical scheme based on the stochastic tangent space…

The cost of simulating quantum many-body systems - on classical or quantum hardware - scales with the number of variational parameters, so progress at fixed computational budget hinges on more parameter-efficient ans\"atze. Configuration…

We incorporate spin-orbit coupling (SOC) into effective Kugel-Khomskii models for the $n=1$ and $n=2$ members of the Ruddlesden-Popper series Sr$_{n+1}$Cr$_n$O$_{3n+1}$. These model contain interacting spins 1 and pseudospins 1/2 at each…

Transforming non-orthogonal bases into orthogonal ones often compromises essential properties or physical meaning in quantum systems. Here, we demonstrate that L\"owdin symmetric orthogonalization (LSO) outperforms the widely used…

In this paper we present an accurate numerical scheme for extracting inter-atomic exchange parameters ($J_{ij}$) of strongly correlated systems, based on first-principles full-potential electronic structure theory. The electronic structure…

Using the framework of the quantum separation of variables (SoV) for higher rank quantum integrable lattice models [1], we introduce some foundations to go beyond the obtained complete transfer matrix spectrum description, and open the way…

Planar Josephson junctions (JJs), based on common superconductors and III-V semiconductors, are sought for Majorana states and fault-tolerant quantum computing. However, with gate-tunable spin-orbit coupling (SOC), we show that the range of…

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…

We present a simple and physically compelling boundary condition regularization scheme in the framework of effective field theory as applied to nucleon-nucleon interaction. It is free of off-shell ambiguities and ultraviolet divergences and…

Exchange coupling parameters $J_{ij}$ in the Heisenberg model are crucial for describing magnetic behavior at the atomic level. In magnetic materials, spin fluctuations can be accompanied by a self-consistent electronic response --…

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…