Parallel implementation of time-dependent density functional theory

We present a massively parallel implementation of time-dependent density functional theory in real space, aimed at computing optical absorption spectra of realistic systems with hundreds of atoms from first principles. We provide details of the formalism and discuss its implementation, optimization, and efficient parallelization, as well as remaining limitations, in detail. The capabilities of the code are illustrated by calculations of optical properties of hydrogenated silicon quantum dots.     

Forecasting Stress-Strain Behavior of a Thermally-Stabilized Base

Soil Mechanics and Foundation Engineering - The paper proposes an improved procedure for projecting thermal and stress-strain behavior of the base of an oil tank erected on permafrost soil by...     

Calculation of the Thermal Stress-Strain State of Permafrost and Thawing Bases of Buildings in the Presence of Accidental Leaks from Utility Lines

Soil Mechanics and Foundation Engineering - A unified classification of accidental leaks of water from utility lines according to the magnitude of the effect of the permafrost in the base of...     

Polarizability,Susceptibility, and Dielectric Constant of Nanometer‐Scale Molecular Films: A Microscopic View

The size‐dependence of the polarizability, susceptibility, and dielectric constant of nanometer‐scale molecular layers is explored theoretically. First‐principles calculations based on density functional theory are compared to phenomenological modeling based on polarizable dipolar arrays for a model system of organized monolayers composed of oligophenyl chains. Size trends for all three quantities are primarily governed by a competition between out‐of‐plane polarization enhancement and in‐plane polarization suppression. Molecular packing density is the single most important factor controlling this competition and it strongly affects the bulk limit of the dielectric constant as well as the rate at which it is approached. Finally, the polarization does not reach its “bulk” limit, as determined from the Clausius–Mossotti model, but the susceptibility and dielectric constant do converge to the correct bulk limit. However, whereas the Clausius–Mossotti model describes the dielectric constant well at low lateral densities, finite size effects of the monomer units cause it to be increasingly inaccurate at high lateral densities.     

A low-cost Mr compatible ergometer to assess post-exercise phosphocreatine recovery kinetics

Objective

To develop a low-cost pedal ergometer compatible with ultrahigh (7 T) field MR systems to reliably quantify metabolic parameters in human lower leg muscle using phosphorus magnetic resonance spectroscopy.

Materials and methods

We constructed an MR compatible ergometer using commercially available materials and elastic bands that provide resistance to movement. We recruited ten healthy subjects (eight men and two women, mean age ± standard deviation: 32.8 ± 6.0 years, BMI: 24.1 ± 3.9 kg/m²). All subjects were scanned on a 7 T whole-body magnet. Each subject was scanned on two visits and performed a 90 s plantar flexion exercise at 40% maximum voluntary contraction during each scan. During the first visit, each subject performed the exercise twice in order for us to estimate the intra-exam repeatability, and once during the second visit in order to estimate the inter-exam repeatability of the time constant of phosphocreatine recovery kinetics. We assessed the intra and inter-exam reliability in terms of the within-subject coefficient of variation (CV).

Results

We acquired reliable measurements of PCr recovery kinetics with an intra- and inter-exam CV of 7.9% and 5.7%, respectively.

Conclusion

We constructed a low-cost pedal ergometer compatible with ultrahigh (7 T) field MR systems, which allowed us to quantify reliably PCr recovery kinetics in lower leg muscle using ³¹P-MRS.

     

Electronic characterization of heterojunctions by surface potential monitoring

An original approach for studying the formation of semiconductor heterojunctions and their electronic properties is discussed and illustrated. Monitoring the changes in the surface potential during the heterojunction formation lends itself to direct measurement of the band discontinuities, Debye length, and the width of the space-charge region at heterojunction interfaces. The contribution of an interface dipole is considered. The technique is demonstrated by a technologically significant experimental example.