U(1)×\timesSU(2) Gauge Invariance Made Simple for Density Functional Approximations

A semi-relativistic density-functional theory that includes spin-orbit couplings and Zeeman fields on equal footing with the electromagnetic potentials, is an appealing framework to develop a unified first-principles computational approach for non-collinear magnetism, spintronics, orbitronics, and topological states. The basic variables of this theory include the paramagnetic current and the spin-current density, besides the particle and the spin density, and the corresponding exchange-correlation (xc) energy functional is invariant under local U(1)$\times$SU(2) gauge transformations. The xc-energy functional must be approximated to enable practical applications, but, contrary to the case of the standard density functional theory, finding simple approximations suited to deal with realistic atomistic inhomogeneities has been a long-standing challenge. Here, we propose a way out of this impasse by showing that approximate gauge-invariant functionals can be easily generated from existing approximate functionals of ordinary density-functional theory by applying a simple {\it minimal substitution} on the kinetic energy density, which controls the short-range behavior of the exchange hole. Our proposal opens the way to the construction of approximate, yet non-empirical functionals, which do not assume weak inhomogeneity and should therefore have a wide range of applicability in atomic, molecular and condensed matter physics

Overhauser's spin-density wave in exact-exchange spin-density functional theory

The spin-density wave (SDW) state of the uniform electron gas is investigated in the exact-exchange approximation of noncollinear spin-density functional theory (DFT). Unlike in Hartree-Fock theory, where the uniform paramagnetic state of the electron gas is unstable against formation of the spin-density wave for all densities, in exact-exchange spin DFT this instability occurs only for densities lower than a critical value. It is also shown that, although in a suitable density range it is possible to find a noninteracting SDW ground-state Slater determinant with energy lower than the corresponding paramagnetic state, this Slater determinant is not a self-consistent solution of the optimized effective potential (OEP) integral equations of noncollinear spin DFT. A self-consistent solution of the OEP equations which gives an even lower energy can be found using an excited-state Slater determinant where only orbitals with single-particle energies in the lower of two bands are occupied while orbitals in the second band remain unoccupied even if their energies are below the Fermi energy

Non-collinear spin-spiral phase for the uniform electron gas within Reduced-Density-Matrix-Functional Theory

The non-collinear spin-spiral density wave of the uniform electron gas is studied in the framework of Reduced-Density-Matrix-Functional Theory. For the Hartree-Fock approximation, which can be obtained as a limiting case of Reduced-Density-Matrix-Functional Theory, Overhauser showed a long time ago that the paramagnetic state of the electron gas is unstable with respect to the formation of charge or spin density waves. Here we not only present a detailed numerical investigation of the spin-spiral density wave in the Hartree-Fock approximation but also investigate the effects of correlations on the spin-spiral density wave instability by means of a recently proposed density-matrix functional.Comment: 9 pages, 10 figure

Effects of Force Level and Hand Dominance on Bilateral Transfer of a Fine Motor Skill

Our research is about bilateral transfer, a concept in motor learning where skills learned by one limb are "transferred", allowing the opposite limb to benefit from what was learned by the first limb. Previous research into bilateral transfer has raised questions about whether specific aspects of motor coordination are or are not transferred. We wanted to see whether learning to control pinch force by the thumb and index finger is transferable, and if it is, whether the learning transfers equally from either hand. We also want to look into the effects of different force levels on the degree of transfer. We designed a task using a program that takes force levels as inputs and has the participant trace shapes on a screen. By having participants perform with one hand, then practice with the other, and finally perform again with the initial hand, we can measure transfer as the difference in performance before and after practice with the other hand.Kinesiology and Health Educatio

A shortcut to gradient-corrected magnon dispersion: exchange-only case

Ab initio calculations of the magnon dispersion in ferromagnetic materials typically rely on the adiabatic local density approximation (ALDA) in which the effective exchange-correlation field is everywhere parallel to the magnetization. These calculations, however, tend to overestimate the "magnon stiffness", defined as the curvature of the magnon frequency vs. wave vector relation evaluated at zero wave vector. Here we suggest a simple procedure to improve the magnon dispersion by taking into account gradient corrections to the ALDA at the exchange-only level. We find that this gradient correction always reduces the magnon stiffness. The surprisingly large size of these corrections ($\sim 30\%$) greatly improves the agreement between the calculated and the observed magnon stiffness for cobalt and nickel, which are known to be overestimated within the ALDA.Comment: 6 pages, 4 figure

Pseudodoping of Metallic Two-Dimensional Materials by The Supporting Substrates

We demonstrate how hybridization between a two-dimensional material and its substrate can lead to an apparent heavy doping, using the example of monolayer TaS$_2$ grown on Au(111). Combining $\textit{ab-initio}$ calculations, scanning tunneling spectroscopy experiments and a generic model, we show that strong changes in Fermi areas can arise with much smaller actual charge transfer. This mechanism, which we refer to as pseudodoping, is a generic effect for metallic two-dimensional materials which are either adsorbed to metallic substrates or embedded in vertical heterostructures. It explains the apparent heavy doping of TaS$_2$ on Au(111) observed in photoemission spectroscopy and spectroscopic signatures in scanning tunneling spectroscopy. Pseudodoping is associated with non-linear energy-dependent shifts of electronic spectra, which our scanning tunneling spectroscopy experiments reveal for clean and defective TaS$_2$ monolayer on Au(111). The influence of pseudodoping on the formation of charge ordered, magnetic, or superconducting states is analyzed.Comment: arXiv admin note: substantial text overlap with arXiv:1609.0022

Response-Conflict Moderates the Cognitive Control of Episodic and Contextual Load in Older Adults

OBJECTIVES: Decline in cognitive control is one of the primary cognitive changes in normal aging. Reaching a consensus regarding the nature of these age-related changes, however, is complicated by the complexity of cognitive control as a construct. METHODS: Healthy older and younger adults participated in a multifactorial test of cognitive control. Within participants, the procedure varied as a function of the amount contextual load, episodic load, and response-conflict load present. RESULTS: We found that older adults showed impaired performance relative to younger adults. We also found, however, that the response selection process underlying the response-conflict manipulation was a major moderator of age-related differences in both the contextual and episodic load conditions-suggesting a hierarchical organization. DISCUSSION: These findings are consistent with previous findings, suggesting that deficits in cognitive control in older adults are directly related to the resolution of response-conflict and that other apparent deficits may be derivative upon the more basic response-conflict related deficit

Age-Based Differences in Task Switching Are Moderated by Executive Control Demands

OBJECTIVES: Recent work has identified different aspects of executive function that may underlie cognitive changes associated with age. The current study used a multifactorial design to investigate age sensitivity in the ability to shift between different task sets and the interaction of this ability with several specific aspects of executive control. METHOD: A large, well-characterized sample of younger (n = 40) and clinically healthy older (n = 51) adults completed a task switching paradigm in which 3 aspects of executive control were manipulated between subjects: a) sensorimotor demand (the number of distinct stimulus-response options); b) stimulus-level interference (i.e., flanker effects); and c) updating/monitoring (the frequency of task switches). RESULTS: Unique age-related deficits were observed for different aspects of local task switching performance costs and updating/monitoring, but not for interference. Sensorimotor demand was also an important additional factor that interacted with task switching performance. DISCUSSION: Our findings suggest that task switching, coupled with infrequent and unexpected transitions from one task set to another, in the context of high motoric demands, is particularly difficult for older adults

Crystalline and electronic structure of single-layer TaS2_2

Single-layer TaS$_2$ is epitaxially grown on Au(111) substrates. The resulting two-dimensional crystals adopt the 1H polymorph. The electronic structure is determined by angle-resolved photoemission spectroscopy and found to be in excellent agreement with density functional theory calculations. The single layer TaS$_2$ is found to be strongly n-doped, with a carrier concentration of 0.3(1) extra electrons per unit cell. No superconducting or charge density wave state is observed by scanning tunneling microscopy at temperatures down to 4.7 K.Comment: 6 pages, 4 figure