Assessment of density functional methods with correct asymptotic behavior

Long-range corrected (LC) hybrid functionals and asymptotically corrected (AC) model potentials are two distinct density functional methods with correct asymptotic behavior. They are known to be accurate for properties that are sensitive to the asymptote of the exchange-correlation potential, such as the highest occupied molecular orbital energies and Rydberg excitation energies of molecules. To provide a comprehensive comparison, we investigate the performance of the two schemes and others on a very wide range of applications, including the asymptote problems, self-interaction-error problems, energy-gap problems, charge-transfer problems, and many others. The LC hybrid scheme is shown to consistently outperform the AC model potential scheme. In addition, to be consistent with the molecules collected in the IP131 database [Y.-S. Lin, C.-W. Tsai, G.-D. Li, and J.-D. Chai, J. Chem. Phys., 2012, 136, 154109], we expand the EA115 and FG115 databases to include, respectively, the vertical electron affinities and fundamental gaps of the additional 16 molecules, and develop a new database AE113 (113 atomization energies), consisting of accurate reference values for the atomization energies of the 113 molecules in IP131. These databases will be useful for assessing the accuracy of density functional methods.Comment: accepted for publication in Phys. Chem. Chem. Phys., 46 pages, 4 figures, supplementary material include

Echocardiographic parameters versus CHA2DS2-VASc score in prediction of overall cardiac events, heart failure, and stroke in non-valvular atrial fibrillation

     Background: Apart from stroke, atrial fibrillation (AF) is associated with higher mortality and heart failure (HF), in which risk stratification scheme is lacking. Therefore this investigation examined the prognostic value of echocardiographic predictors against CHA2DS2-VASc score in permanent non- -valvular AF (NVAF). Methods: In 252 asymptomatic or mildly symptomatic consecutive patients with NVAF, comprehensive echocardiography was performed. Left atrial deformation parameters were also obtained by two-dimen­sional speckle tracking echocardiography. End-points pertaining to HF deterioration, ischemic stroke and cardiac death were recorded. Results: There were 74 cardiovascular events, including 44 deterioration of HF, 22 ischemic strokes and 8 cardiovascular deaths during an average follow-up period of 20.8 ± 13.5 months (interquartile range, 8–31 months). For prediction of overall prognosis and HF, left ventricular mass index, peak early filling velocity (E), and E to tissue Doppler mitral annular early diastolic velocity ratio (E/e’) outper­formed CHA2DS2-VASc score in multivariate analysis, area under curve, and stepwise nested regression models. Left ventricular hypertrophy and E/e’ > 8 showed worse overall and heart-failure free survival in Kaplan-Meier curves. For prediction of ischemic stroke, the addition of E or E/e’ to CHA2DS2-VASc score provides extra prognostic value. Conclusions: Echocardiographic parameters offer incremental value over CHA2DS2-VASc score for prediction of future cardiac events in NVAF. (Cardiol J 2018; 25, 1: 60–71

Reward prediction errors arising from switches between major and minor modes in music: An fMRI study

Evidence has accumulated that prediction error processing plays a role in the enjoyment of music listening. The present study examined listeners' neural responses to the signed reward prediction errors (RPEs) arising from switches between major and minor modes in music. We manipulated the final chord of J. S. Bach's keyboard pieces so that each major-mode passage ended with either the major (Major-Major) or minor (Major-Minor) tonic chord, and each minor-mode passage ended with either the minor (Minor-Minor) or major (Minor-Major) tonic chord. In Western music, the major and minor modes have positive and negative connotations, respectively. Therefore, the outcome of the final chord in Major-Minor stimuli was associated with negative RPE, whereas that in Minor-Major was associated with positive RPE. Twenty-three musically experienced adults underwent functional magnetic resonance imaging while listening to Major-Major, Major-Minor, Minor-Minor, and Minor-Major stimuli. We found that activity in the subgenual anterior cingulate cortex (extending into the ventromedial prefrontal cortex) during the final chord for Major-Major was significantly higher than that for Major-Minor. Conversely, a frontoparietal network for Major-Minor exhibited significantly increased activity compared to Major-Major. The contrasts between Minor-Minor and Minor-Major yielded regions implicated in interoception. We discuss our results in relation to executive functions and the emotional connotations of major versus minor mode.Comment: submitted to Psychophysiolog

Electron Delocalization in Gate-Tunable Gapless Silicene

The application of a perpendicular electric field can drive silicene into a gapless state, characterized by two nearly fully spin-polarized Dirac cones owing to both relatively large spin-orbital interactions and inversion symmetry breaking. Here we argue that since inter-valley scattering from non-magnetic impurities is highly suppressed by time reversal symmetry, the physics should be effectively single-Dirac-cone like. Through numerical calculations, we demonstrate that there is no significant backscattering from a single impurity that is non-magnetic and unit-cell uniform, indicating a stable delocalized state. This conjecture is then further confirmed from a scaling of conductance for disordered systems using the same type of impurities.Comment: 6 pages, 3 figures, published versio

State diagram for packed granular particles under shear: two types of /quaking/ and "shear unjamming"

Understanding intermittency, an ubiquitous behavior in flows of packed grains, is pivotal for establishing the rheology of granular material. A straightforward explanation has been missing despite the long development of theories at different levels of abstraction. In this work, we propose the use of a Stribeck-Hertz model that starts with the classic Coulomb friction but also takes into account the tribology between particles, i.e. the reduction of friction coefficient with speed as is commonly observed. Our numerical studies reveal a state diagram covering a wide range of packing fractions, and produce the quaking intermittency in the mid-range of a dimensionless shear rate defined accordingly, in consistence with our recent experimental observation [Phys. Rev. Lett. 126.128001 (2021)]. Monitoring the change of mean contact number allows us to distinguish two types of quaking. Above the random-close-packing density, the quakes are exclusively of the first type, occurred with a sudden increase of the contact number. At lower packing fractions, the dominant quaking depends in part on the dimensionless shear rate. The second type of quaking is identified as the prelude for a granular packing to "unjam" upon increase of the dimensionless shear rate -- a phenomenon that occurs only when the essential tribology is taken into accoun