相关论文: Spin-Crossover From a Well-Behaved, Low-Cost meta-…

The semilocal meta generalized gradient approximation (MGGA) for the exchange-correlation functional of Kohn-Sham (KS) density functional theory can yield accurate ground-state energies simultaneously for atoms, molecules, surfaces, and…

Based on exact limits and quantum Monte Carlo simulations, we obtain, at any density and spin polarization, an accurate estimate for the energy of a modified homogeneous electron gas where electrons repel each other only with a long-range…

By operating a one-electron quantum dot (fabricated between a multielectron dot and a one-electron reference dot) as a spectroscopic probe, we study the spin properties of a gate-controlled multielectron GaAs quantum dot at the transition…

We construct a meta-generalized-gradient approximation which properly balances the nonlocality contributions to the exchange and correlation at the semilocal level. This non-empirical functional shows good accuracy for a broad palette of…

In situ control of spin-orbit coupling in coherent transport using a clean GaAs/AlGaAs 2DEG is realized, leading to a gate-tunable crossover from weak localization to antilocalization. The necessary theory of 2D magnetotransport in the…

We consider density functionals for exchange and correlation energies in two-dimensional systems. The functionals are constructed by making use of exact constraints for the angular averages of the corresponding exchange and correlation…

Computationally-efficient semilocal approximations of density functional theory at the level of the local spin density approximation (LSDA) or generalized gradient approximation (GGA) poorly describe weak interactions. We show improved…

We discuss, simplify, and improve the spin-dependent correction of L.A. Constantin et al., Phys. Rev. B 84, 233103, for atomization energies, and develop a density parameter of the form $v\propto |\nabla n|/n^{10/9}$, found from the…

We describe theoretically the process of multi-beam reflection in a two-dimensional electron system with a lateral potential barrier. Due to spin-orbital interaction, the reflection process leads to the formation of three beams with…

We demonstrate an electrically controlled high-spin (S=5/2) to low-spin (S=1/2) transition in a three-terminal device incorporating a single Mn2+ ion coordinated by two terpyridine ligands. By adjusting the gate-voltage we reduce the…

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…

By biasing a single barrier heterostructure with a 500nm-thick GaAs layer as the absorption layer, the spin dynamics for both of the first and second subband near the AlAs barrier are examined. We find that when simultaneously scanning the…

We investigate coherent transport through open lateral quantum dots using recursive Green's function technique, incorporating exchange-correlation effects within local spin-density approximation (LSDA). At low electron densities the current…

Despite their practical success, modern seq2seq architectures are unable to generalize systematically on several SCAN tasks. Hence, it is not clear if SCAN-style compositional generalization is useful in realistic NLP tasks. In this work,…

Density functional theory (DFT) in chemistry and materials science aims for "chemical accuracy," but this goal is challenged by the need to approximate the exact exchange-correlation (XC) energy functional. The r$^2$SCAN, meta-generalized…

The magnetic ground state of FeRh is highly sensitive towards the lattice constant. This, in addition to partially filled d-shells of Fe and Rh, posed a significant challenge for Density Functional Theory (DFT) calculations in the past.…

Spin-orbit (SO) interaction critically influences electron spin dynamics and spin transport in bulk semiconductors and semiconductor microstructures. This interaction couples electron spin to dc and ac electric fields. Spin coupling to ac…

The random phase approximation (RPA) systematically overestimates the magnitude of the correlation energy and generally underestimates cohesive energies. This originates in part from the complete lack of exchange terms, which would…

Spin-crossover has a wide range of applications from memory devices to sensors. This has to do mainly with the nature of the transition, which may be abrupt, gradual or incomplete and may also present hysteresis. This transition alters the…

A spin-photon interface should operate with both coherent photons and a coherent spin to enable cluster-state generation and entanglement distribution. In high-quality devices, self-assembled GaAs quantum dots are near-perfect emitters of…