Orbital-free density functional theory (OFDFT) is both grounded in quantum physics and suitable for direct simulation of thousands of atoms. This article describes the application of OFDFT for ...materials research over roughly the past two decades, highlighting computational studies that would have been impractical (or impossible) to perform with other techniques. In particular, we review the growing body of simulations of solids and liquids that have been conducted with planewave-pseudopotential (or related) techniques. We also provide an updated account of the fundamentals of OFDFT, emphasizing aspects—such as nonlocal density functionals for computing the kinetic energy of noninteracting electrons—that enabled much of the application work. The article concludes with a discussion of the OFDFT frontier, which contains brief descriptions of other topics at the forefront of OFDFT research.
Worldwide, breastfeeding saves the lives of infants and reduces their disease burden. Breastfeeding also reduces the disease burden for mothers. This article examines who chooses to breastfeed and ...for how long in the United States. It also reviews the latest evidence about the consequences of breastfeeding for the health of the infant and mother. This review provides support for current national and international recommendations that support breastfeeding.
Deficits in spatial memory are often early signs of neurological disorders. Here, we analyzed the geometrical shape configuration of 2D-projections of pointing performances to a memorized array of ...spatially distributed targets in order to assess the feasibility of this new holistic analysis method. The influence of gender differences and cognitive impairment was taken into account in this methodological study. 56 right-handed healthy participants (28 female, mean age 48.89 ± 19.35 years) and 22 right-handed patients with heterogeneous cognitive impairment (12 female, mean age 71.73 ± 7.41 years) underwent a previously validated 3D-real-world pointing test (3D-RWPT). Participants were shown a 9-dot target matrix and afterwards asked to point towards each target in randomized order with closed eyes in different body positions relative to the matrix. Two-dimensional projections of these pointing vectors (i.e., the shapes resulting from the individual dots) were then quantified using morphological analyses. Shape configurations in healthy volunteers largely reflected the real-world target pattern with gender-dependent differences (ANCOVA area males vs. females F(1,73) = 9.00, p 3.69 × 10
, partial η
= 0.10, post-hoc difference = 38,350.43, p
3.69 × 10
**, Cohen's d 0.76, t 3.00). Patients with cognitive impairment showed distorted rectangularity with more large-scale errors, resulting in decreased overall average diameters and solidity (ANCOVA diameter normal cognition/cognitive impairment F(1,71) = 9.30, p 3.22 × 10
, partial η
= 0.09, post-hoc difference = 31.22, p
3.19 × 10
**, Cohen's d 0.92, t 3.05; solidity normal cognition/cognitive impairment F(1,71) = 7.79, p 6.75 × 10
, partial η
= 0.08, post-hoc difference = 0.07, p
6.76 × 10
** Cohen's d 0.84, t 2.79). Shape configuration analysis of the 3D-RWPT target array appears to be a suitable holistic measure of spatial performance in a pointing task. The results of this methodological investigation support further testing in a clinical study for differential diagnosis of disorders with spatial memory deficits.
Pollinator decline is expected to cause significant reductions in food production and plant reproduction. Quantifying the impact of pollinator decline on food production requires survey methods that ...can identify insect and bee species responsible for pollination of specific crops. To address this issue, we compared the effectiveness of two survey methods, netting and pan traps, at capturing the pollinators of alfalfa, Medicago sativa. Alfalfa is a major component of forage for cows and an important ingredient in chicken feed. We also examined bee species richness and diversity with these two survey methods, and compared these measures among three different colors of pan traps. Netting was more effective at capturing known pollinators of alfalfa, especially those belonging to the Bombus and Apis genera. Pan traps captured a higher bee diversity relative to netting and, like previous studies, each survey method and each trap color was more efficient at capturing certain bee genera. However, without a priori knowledge of pollinators, neither survey method could identify which of the bee species captured could pollinate alfalfa. We therefore recommend direct observations when the goal of a study is to identify pollinators or link pollinator decline to food production.
Acute unilateral lesions of vestibular graviceptive pathways from the otolith organs and semicircular canals via vestibular nuclei and the thalamus to the parieto-insular vestibular cortex regularly ...cause deviations of perceived verticality in the frontal roll plane. These tilts are ipsilateral in peripheral and in ponto-medullary lesions and contralateral in ponto-mesencephalic lesions. Unilateral lesions of the vestibular thalamus or cortex cause smaller tilts of the perceived vertical, which may be either ipsilateral or contralateral. Using a neural network model, we previously explained why unilateral vestibular midbrain lesions rarely manifest with rotational vertigo. We here extend this approach, focussing on the direction-specific deviations of perceived verticality in the roll plane caused by acute unilateral vestibular lesions from the labyrinth to the cortex. Traditionally, the effect of unilateral peripheral lesions on perceived verticality has been attributed to a lesion-based bias of the otolith system. We here suggest, on the basis of a comparison of model simulations with patient data, that perceived visual tilt after peripheral lesions is caused by the effect of a torsional semicircular canal bias on the central gravity estimator. We further argue that the change of gravity coding from a peripheral/brainstem vectorial representation in otolith coordinates to a distributed population coding at thalamic and cortical levels can explain why unilateral thalamic and cortical lesions have a variable effect on perceived verticality. Finally, we propose how the population-coding network for gravity direction might implement the elements required for the well-known perceptual underestimation of the subjective visual vertical in tilted body positions.
Deficits in spatial memory, orientation, and navigation are often neglected early signs of cognitive impairment or loss of vestibular function. Real-world navigation tests require complex setups. In ...contrast, simple pointing at targets in a three-dimensional environment is a basic sensorimotor ability which provides an alternative measure of spatial orientation and memory at bedside. The aim of this study was to test the reliability of a previously established 3D-Real-World Pointing Test (3D-RWPT) in patients with cognitive impairment due to different neurodegenerative disorders, bilateral vestibulopathy, or a combination of both compared to healthy participants.
The 3D-RWPT was performed using a static array of targets in front of the seated participant before and, as a transformation task, after a 90-degree body rotation around the yaw-axis. Three groups of patients were enrolled: (1) chronic bilateral vestibulopathy (BVP) with normal cognition (n = 32), (2) cognitive impairment with normal vestibular function (n = 28), and (3) combined BVP and cognitive impairment (n = 9). The control group consisted of age-matched participants (HP) without cognitive and vestibular deficits (n = 67). Analyses focused on paradigm-specific mean angular deviation of pointing in the azimuth (horizontal) and polar (vertical) spatial planes, of the preferred pointing strategy (egocentric or allocentric), and the resulting shape configuration of the pointing array relative to the stimulus array. Statistical analysis was performed using age-corrected ANCOVA-testing with Bonferroni correction and correlation analysis using Spearman's rho.
Patients with cognitive impairment employed more egocentric pointing strategies while patients with BVP but normal cognition and HP used more world-based solutions (pBonf 5.78 × 10-3**). Differences in pointing accuracy were only found in the azimuth plane, unveiling unique patterns where patients with cognitive impairment showed decreased accuracy in the transformation tasks of the 3D-RWPT (pBonf < 0.001***) while patients with BVP struggled in the post-rotation tasks (pBonf < 0.001***). Overall azimuth pointing performance was still adequate in some patients with BVP but significantly decreased when combined with a cognitive deficit.
The 3D-RWPT provides a simple and fast measure of spatial orientation and memory. Cognitive impairment often led to a shift from world-based allocentric pointing strategy to an egocentric performance with less azimuth accuracy compared to age-matched controls. This supports the view that cognitive deficits hinder the mental buildup of the stimulus pattern represented as a geometrical form. Vestibular hypofunction negatively affected spatial memory and pointing performance in the azimuth plane. The most severe spatial impairments (angular deviation, figure frame configuration) were found in patients with combined cognitive and vestibular deficits.
Structural and functional interconnections of the bilateral central vestibular network have not yet been completely delineated. This includes both ipsilateral and contralateral pathways and crossing ...sites on the way from the vestibular nuclei via the thalamic relay stations to multiple “vestibular cortex” areas. This study investigated “vestibular” connectivity in the living human brain in between the vestibular nuclei and the parieto-insular vestibular cortex (PIVC) by combined structural and functional connectivity mapping using diffusion tensor imaging and functional connectivity magnetic resonance imaging in 24 healthy right-handed volunteers. We observed a congruent functional and structural link between the vestibular nuclei and the ipsilateral and contralateral PIVC. Five separate and distinct vestibular pathways were identified: three run ipsilaterally, while the two others cross either in the pons or the midbrain. Two of the ipsilateral projections run through the posterolateral or paramedian thalamic subnuclei, while the third bypasses the thalamus to reach the inferior part of the insular cortex directly. Both contralateral pathways travel through the posterolateral thalamus. At the cortical level, the PIVC regions of both hemispheres with a right hemispherical dominance are interconnected transcallosally through the antero-caudal splenium. The above-described bilateral vestibular circuitry in its entirety takes the form of a structure of a rope ladder extending from the brainstem to the cortex with three crossings in the brainstem (vestibular nuclei, pons, midbrain), none at thalamic level and a fourth cortical crossing through the splenium of the corpus callosum.
Spatial orientation is based on a complex cortical network with input from multiple sensory systems. It is affected by training, sex and age as well as cultural and psychological factors, resulting ...in different individual skill levels in healthy subjects. Various neurological disorders can lead to different patterns or specific deficits of spatial orientation and navigation. Accordingly, numerous tests have been proposed to assess these abilities. Here, we compare the results of (1) a validated questionnaire-based self-estimate of orientation/navigation ability (Santa Barbara Sense of Direction Scale, SBSODS) and (2) a validated pen-and-paper two-dimensional perspective test (Perspective Taking Spatial Orientation Test, SOT) with (3) a newly developed test of finger-arm pointing performance in a 3D real-world (3D-RWPT) paradigm using a recently established pointing device. A heterogeneous group of 121 participants (mean age 56.5 ± 17.7 years, 52 females), including 16 healthy volunteers and 105 patients with different vestibular, ocular motor and degenerative brain disorders, was included in this study. A high correlation was found between 2D perspective task and 3D pointing along the horizontal (azimuth) but not along the vertical (polar) plane. Self-estimated navigation ability (SBSODS) could not reliably predict actual performance in either 2D- or 3D-tests. Clinical assessment of spatial orientation and memory should therefore include measurements of actual performance, based on a 2D pen-and-paper test or a 3D pointing task, rather than memory-based questionnaires, since solely relying on the patient’s history of self-estimated navigation ability results in misjudgments. The 3D finger-arm pointing test (3D-RWPT) reveals additional information on vertical (polar) spatial performance which goes undetected in conventional 2D pen-and-paper tests. Diseases or age-specific changes of spatial orientation in the vertical plane should not be clinically neglected. The major aim of this pilot study was to compare the practicability and capability of the three tests but not yet to prove their use for differential diagnosis. The next step will be to establish a suitable clinical bedside test for spatial memory and orientation.
Deficits in spatial memory, orientation, and navigation are often early or neglected signs of degenerative and vestibular neurological disorders. A simple and reliable bedside test of these functions ...would be extremely relevant for diagnostic routine. Pointing at targets in the 3D environment is a basic well-trained common sensorimotor ability that provides a suitable measure. We here describe a smartphone-based pointing device using the built-in inertial sensors for analysis of pointing performance in azimuth and polar spatial coordinates. Interpretation of the vectors measured in this way is not trivial, since the individuals tested may use at least two different strategies: first, they may perform the task in an egocentric eye-based reference system by aligning the fingertip with the target retinotopically or second, by aligning the stretched arm and the index finger with the visual line of sight in allocentric world-based coordinates similar to using a rifle. The two strategies result in considerable differences of target coordinates. A pilot test with a further developed design of the device and an app for a standardized bedside utilization in five healthy volunteers revealed an overall mean deviation of less than 5° between the measured and the true coordinates. Future investigations of neurological patients comparing their performance before and after changes in body position (chair rotation) may allow differentiation of distinct orientational deficits in peripheral (vestibulopathy) or central (hippocampal or cortical) disorders.
Perceptual decision-making is a complex task that requires multiple processing steps performed by spatially distinct brain regions interacting in order to optimize perception and motor response. Most ...of our knowledge on these processes and interactions were derived from unimodal stimulations of the visual system which identified the lateral intraparietal area and the posterior parietal cortex as critical regions. Unlike the visual system, the vestibular system has no primary cortical areas and it is associated with separate multisensory areas within the temporo-parietal cortex with the parieto-insular vestibular cortex, PIVC, being the core region. The aim of the presented experiment was to investigate the transition from sensation to perception and to reveal the main structures of the cortical vestibular system involved in perceptual decision-making. Therefore, an EEG analysis was performed in 35 healthy subjects during linear whole-body accelerations of different intensities on a motor-driven motion platform (hexapod). We used a discrimination task in order to judge the intensity of the accelerations. Furthermore, we manipulated the expectation of the upcoming stimulus by indicating the probability (25%, 50%, 75%, 100%) of the motion direction. The analysis of the vestibular evoked potentials (VestEPs) showed that the decision-making process leads to a second positive peak (P2b) which was not observed in previous task-free experiments. The comparison of the estimated neural generators of the P2a and P2b components showed significant activity differences in the anterior cingulus, the parahippocampal and the middle temporal gyri. Taking into account the time courses of the P2 components, the physical properties of the stimuli, and the responses given by the subjects we conclude that the P2b likely reflects the transition from the processing of sensory information to perceptual evaluation. Analyzing the decision-uncertainty reported by the subjects, a persistent divergence of the time courses starting at 188 ms after the acceleration was found at electrode Pz. This finding demonstrated that meta-cognition by means of confidence estimation starts in parallel with the decision-making process itself. Further analyses in the time-frequency domain revealed that a correct classification of acceleration intensities correlated with an inter-trial phase clustering at electrode Cz and an inter-site phase clustering of theta oscillations over frontal, central, and parietal cortical areas. The sites where the phase clustering was observed corresponded to core decision-making brain areas known from neuroimaging studies in the visual domain.
•First EEG study on decision-making in a motion discrimination task.•The transition from a vestibular sensation to a perception occurs about 250 ms after a motion stimulus.•Synchronized 6 Hz oscillations are crucial for the correct perception of motion intensities.•Confidence forming starts in parallel with perceptual decision-making.
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