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

The electronic structures and thermoelectric properties of semiconducting transition-metal dichalcogenide monolayers $\mathrm{MX_2}$ (M=Zr, Hf, Mo, W and Pt; X=S, Se and Te) are investigated by combining first-principles and Boltzmann…

We introduce an efficient method to construct optimal and system adaptive basis sets for use in electronic structure and quantum Monte Carlo calculations. The method is based on an embedding scheme in which a reference atom is singled out…

We perform time-dependent simulations of spin exchange for an electron pair in laterally coupled quantum dots. The calculation is based on configuration interaction scheme accounting for spin-orbit (SO) coupling and electron-electron…

Anderson localization is a single particle localization phenomena in disordered media that is accompanied by an absence of diffusion. Spin-orbit coupling (SOC) describes an interaction between a particle's spin and its momentum that…

The single electron transistor (SET) offers unparalled opportunities as a nano-scale electrometer, capable of measuring sub-electron charge variations. SETs have been proposed for read-out schema in solid-state quantum computing where…

The joint bidiagonalization(JBD) process is a useful algorithm for the computation of the generalized singular value decomposition(GSVD) of a matrix pair. However, it always suffers from rounding errors, which causes the Lanczos vectors to…

We present a basis set correction scheme for the coupled-cluster singles and doubles (CCSD) method. The scheme is based on employing frozen natural orbitals (FNOs) and diagrammatically decomposed contributions to the electronic correlation…

First-order algorithms have been popular for solving convex and non-convex optimization problems. A key assumption for the majority of these algorithms is that the gradient of the objective function is globally Lipschitz continuous, but…

In this work, we propose a family of single-node second-order boundary schemes for the lattice Boltzmann method with general collision terms. The construction of the schemes is quite universal and simple, it does not involve concrete…

We proposed a simple and efficient modular single-source surface integral equation (SS-SIE) formulation for electromagnetic analysis of arbitrarily connected penetrable and perfectly electrical conductor (PEC) objects in two-dimensional…

Orthogonal systems in $\mathrm{L}_2(\mathbb{R})$, once implemented in spectral methods, enjoy a number of important advantages if their differentiation matrix is skew-symmetric and highly structured. Such systems, where the differentiation…

To investigate the magnetic properties of SmFe$_{12}$, we construct an effective spin model, where magnetic moments, crystal field (CF) parameters, and exchange fields at 0 K are determined by first principles. Finite temperature magnetic…

Classical multi-scale methods involving two spatial scales face significant challenges when simulating heterogeneous structures with complicated three-scale spatial configurations. This study proposes an innovative higher-order three-scale…

A bottleneck for computational lithography and optical metrology are long computational times for near field simulations. For design, optimization, and inverse scatterometry usually the same basic layout has to be simulated multiple times…

We study a finite-temperature phase transition in the two-dimensional classical Heisenberg model on a triangular lattice with a ferromagnetic nearest-neighbor interaction $J_1$ and an antiferromagnetic third-nearest-neighbor interaction…

High-pressure and high-field electron spin resonance (ESR) measurements have been performed on a single crystal of the orthogonal-dimer spin system SrCu$_{2}$(BO$_{3}$)$_{2}$. With frequencies below 1 THz, ESR signals associated with…

Despite the empirical success of the rough Bergomi (rBergomi) model in modeling volatility dynamics, its practical use remains challenging due to high computational complexity in both pricing and calibration arising from its non-Markovian…

We use the coupled cluster method to investigate the ground-state (GS) properties of the frustrated spin-1/2 $J_{1}$-$J_{2}$-$J_{3}$ model on the honeycomb lattice, with nearest-neighbor exchange coupling $J_1$ plus next-nearest-neighbor…

Broken-symmetry (BS) approaches are widely employed to evaluate Heisenberg exchange parameters, primarily in combination with DFT calculations. For many magnetic materials, BS-DFT calculations give reasonable estimations of exchange…

Conventional quantum error correction (QEC) decoders such as Minimum-Weight Perfect Matching (MWPM) and Union-Find (UF) offer high thresholds and fast decoding, respectively, but both suffer from high topological complexity. In contrast,…