相关论文: Spin-Crossover From a Well-Behaved, Low-Cost meta-…
A central aim of materials discovery is an accurate and numerically reliable description of thermodynamic properties, such as the enthalpies of formation and decomposition. The r$^2$SCAN revision of the strongly constrained and…
Transition-metal compounds (TMCs) with open-shell d-electrons are characterized by a complex interplay of lattice, charge, orbital, and spin degrees of freedom, giving rise to a diverse range of fascinating applications. Often exhibiting…
The construction of non-empirical density functional approximations is typically guided by the satisfaction of exact constraints. An important constraint is the recovery of the gradient expansion for slowly varying electron densities. In…
Electric control of spins has been a longstanding goal in the field of solid state physics due to the potential for increased efficiency in information processing. This efficiency can be optimized by transferring spintronics to the atomic…
Iron complexes with a suitable ligand field undergo spin-crossover (SCO), which can be induced reversibly by temperature, pressure or even light. Therefore, these compounds are highly interesting candidates for optical information storage,…
Spin crossover molecules have recently emerged as a family of compounds potentially useful for implementing molecular spintronics devices. The calculations of the electronic properties of such molecules is a formidable theoretical challenge…
Accurate computational predictions of metal-organic frameworks (MOFs) and their properties is crucial for discovering optimal compositions and applying them in relevant technological areas. This work benchmarks density functional theory…
The performance of multi-electron spin qubits is examined by comparing exchange oscillations in coupled single-electron and multi-electron quantum dots in the same device. Fast (> 1 GHz) exchange oscillations with a quality factor Q > 15…
Constructed to satisfy all known exact constraints and appropriate norms for a semilocal density functional, the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation functional has shown early promise…
We explore the simplification of widely used meta-generalized-gradient approximation (mGGA) exchange-correlation functionals to the Laplacian level of refinement by use of approximate kinetic energy density functionals (KEDFs). Such…
Kohn-Sham density functional theory (DFT) is a widely-used electronic structure theory for materials as well as molecules. DFT is needed especially for large systems, ab initio molecular dynamics, and high-throughput searches for functional…
The recent development of the accurate and efficient semilocal density functionals on the third rung of Jacob's ladder of density functional theory such as the revised regularized strongly constrained and appropriately normed (r2SCAN)…
The evolution of the electron spin dynamics as consequence of carrier delocalization in $n$-type GaAs is investigated by the recently developed extended pump-probe Kerr/Faraday rotation spectroscopy. We find that isolated electrons…
A recent study of Mejia-Rodriguez and Trickey [Phys. Rev. A 96, 052512 (2017)] showed that the deorbitalization procedure (replacing the exact Kohn-Sham kinetic-energy density by an approximate orbital-free expression) applied to…
Nuclear spins are an important source of dephasing for electron spin qubits in GaAs quantum dots. Most studies of their dynamics have focused on the relatively slow longitudinal polarization. We show, based on a semiclassical model and…
Spin-orbit coupling induces a current density in the ground state, which consequently requires a generalization for meta-generalized gradient approximations. That is, the exchange-correlation energy has to be constructed as an explicit…
The Heisenberg exchange interaction between neighboring quantum dots allows precise voltage control over spin dynamics, due to the ability to precisely control the overlap of orbital wavefunctions by gate electrodes. This allows the study…
We discuss self-consistently obtained ground-state electronic properties of monolayers of graphene and a number of beyond graphene compounds, including films of transition-metal dichalcogenides (TMDs), using the recently proposed strongly…
Electric fields represent an ideal means for controlling spins at the nanoscale and, more specifically, for manipulating protected degrees of freedom in multispin systems. Here we perform low-temperature magnetic far-IR spectroscopy on a…
Quantum spin networks having engineered geometries and interactions are eagerly pursued for quantum simulation and access to emergent quantum phenomena such as spin liquids. Spin-1/2 centers are particularly desirable because they readily…