BACKGROUND Metabolic syndrome (MetS) is a clustering of metabolic risk factors for cardiovascular diseases and type 2 diabetes. The study aimed to estimate the prevalence of MetS, its components, and their associations among rural middle-aged population in Vietnam. METHODS A cross-sectional study with a representative sample (n = 2443) was conducted to collect data on demographic, socioeconom...

Sleep is a highly conserved and essential behaviour in many species, including the fruit fly Drosophila melanogaster. In the wild, sensory signalling encoding environmental information must be integrated with sleep drive to ensure that sleep is not initiated during detrimental conditions. However, the molecular and circuit mechanisms by which sleep timing is modulated by the environment are unc...

We report on scaling and timing tests of the SIESTA electronic structure code for ab initio molecular dynamics simulations using density-functional theory. The tests are performed on six large-scale supercomputers belonging to the PRACE Tier-0 network with four different architectures: Cray XE6, IBM BlueGene/Q, BullX, and IBM iDataPlex. We employ a systematic strategy for simultaneously testing...

The CIF2Cell program generates the geometrical setup for a number of electronic structure programs based on the crystallographic information in a Crystallographic Information Framework (CIF) file. The program will retrieve the space group number, Wyckoff positions and crystallographic parameters, make a sensible choice for Bravais lattice vectors (primitive or principal cell) and generate all a...

In this work we have calculated the electronic states of the trans-polyacetylene (t-PA) molecule within the framework of Density Functional Theory (DFT). For this purpose we have used SIESTA code based on the DFT within the Local Density Approximation (LDA). Fully self-consistent Kohn-Sham functional was performed. We used the Ceperley-Alder (CA) form of the exchange-correlation Potential in LD...

Our density functional theory (DFT) calculations were performed using the PBE (Perdew-Burke-Ernzerhof) exchange-correlation functional1 and double-zeta plus polarization basis set of SIESTA-type numerical orbitals as implemented in the ATK package2. London dispersion interactions were included in the total bonding energy as proposed by Grimme3. The interfacial strength4 (ideal work of separatio...

Artefact processing is an important issue in automated analysis of the sleep EEG. Nine artefact types were identified and their frequency of occurrence was analysed in 15 all-night sleep recordings from eight European sleep laboratories. Three artefact detection methods were evaluated with the area-under-ROC-curve (AUC), eight artefact minimisation methods were validated visually. Recommended m...

We present a method to filter a distribution so that it is confined within a sphere of given radius rc and, simultaneously, whose Fourier transform is optimally confined within a sphere of radius kc. Our procedure may have several applications in the field of electronic structure methods, like the generation of optimized pseudopotentials and localized pseudocore charge distributions. As an exam...