Related papers: An efficient method for hybrid density functional …
Diffusion Monte Carlo is one of the most accurate scalable many-body methods for solid state systems. However, to date, spin-orbit interactions have not been incorporated into these calcualtions at a first-principles level; only having been…
Evaluating multi-center molecular integrals with Cartesian Gaussian-type basis sets has been a long-standing bottleneck in electronic structure theory calculation for solids and molecules. We have developed a vector-coupling and…
Spin-orbit coupling (SOC) is pivotal for various fundamental spin-dependent phenomena in solids and their technological applications. In semiconductors, these phenomena have been so far studied in relatively weak electron-electron…
We introduce a novel energy functional for ground-state electronic-structure calculations. Its fundamental variables are the natural spin-orbitals of the implied singlet many-body wave function and their joint occupation probabilities. The…
Orbital optimization procedure is widely called in electronic structure simulation. To efficiently find the orbital optimization solution, we developed a new second order orbital optimization algorithm, co-iteration augmented Hessian (CIAH)…
The implementation of an efficient self-consistent field (SCF) method including both scalar relativistic effects and spin-orbit interaction in density functional theory (DFT) is presented. We make use of Gaussian-type orbitals (GTOs) and…
Low-order hybridization expansion methods such as the non-crossing approximation (NCA) and the one-crossing approximation (OCA) are widely used impurity solvers in the study of strongly correlated systems, yet their accuracy in genuine…
An accurate description of the two-electron density, crucial for magnetic coupling in spin systems, provides in general a major challenge for density functional theory calculations. It affects, e.g., the calculated zero-field splitting…
An efficient O($N$) divide-conquer (DC) method based on localized natural orbitals (LNOs) is presented for large-scale density functional theories (DFT) calculations of gapped and metallic systems. The LNOs are non-iteratively calculated by…
In this work, we performed extensive first-principles simulations of high-harmonic generation in the topological Diract semimetal Na3Bi using a time-dependent density functional theory framework, focusing on the effect of spin-orbit…
In atoms spin-orbit coupling (SOC) cannot raise the angular momentum above a maximum value or lower it below a minimum. Here we show that this need not be the case in materials built from nanoscale structures including multi-nuclear…
We present a combined group-theoretical and tight-binding approach to calculate the intrinsic spin-orbit coupling (SOC) in ABC stacked trilayer graphene. We find that compared to monolayer graphene, a larger set of d orbitals (in particular…
We devise and evaluate numerically a Hybrid High-Order (HHO) method for incremental associative plasticity with small deformations. The HHO method uses as discrete unknowns piecewise polynomials of order $k\ge1$ on the mesh skeleton,…
Spin-orbit coupling (SOC) plays an essential role in many exotic and interesting phenomena in condensed matter physics. In neutral-atom-based quantum simulations, synthetic SOC constitutes a key enabling element. The strength of SOC…
Anisotropic magnetic exchange interactions lead to a surprisingly rich variety of the magnetic properties. Considering the spin orbit coupling (SOC) as perturbation, we extract the general expression of a bilinear spin Hamiltonian,…
We present a theoretical study of nonlocal magnetoelectric effects in diffusive hybrid structures with an intrinsic linear-in-momentum spin-orbit coupling (SOC) which is assumed to be spatially inhomogeneous. Our analysis is based on the…
We present a formulation and implementation of the DFT+\textit{U} method within the framework of linear combination of numerical atomic orbitals (NAO). Our implementation not only enables single-point total energy and electronic-structure…
We introduce a neural-network-based machine learning method to predict the effective spin-orbit coupling (SOC) strength in hole quantum dot arrays from standard charge stability diagrams. Specifically, we study a $2\times 2$ Ge hole quantum…
Spin-orbit coupling (SOC) in noncentrosymmetric materials is the source of incommensurate magnetic structures. In semiconductors, it drives the Rashba spin splitting and spin momentum locking, while in magnetic insulators based on…
Density functional theory with plane-wave basis sets is widely employed in computational materials science, including applications to isolated molecular systems. However, the inadequate description of electron correlation remains a…