We present a set of benchmark calculations for the Kohn-Sham elastic transmission function of five representative single-molecule junctions. The transmission functions are calculated using two different density functional theory methods, namely an ultrasoft pseudopotential plane-wave code in combination with maximally localized Wannier functions and the norm-conserving pseudopotential code SIES...

We present in this article a pseudopotential (PP) database for DFT calculations in the context of the SIESTA code [1-3]. Comprehensive optimized PPs in two formats (psf files and input files for ATM program) are provided for 20 chemical elements for LDA and GGA exchange-correlation potentials. Our data represents a validated database of PPs for SIESTA DFT calculations. Extensive transferability...

of Stroke To the Editor: I read with great interest the important study of Kario et al1 in the March 18th issue about morning blood pressure surge and the risk of stroke. I would like to point out that the blood pressure surge does not occur solely on awakening in the morning. My colleagues and I2 as well as others3 have found that blood pressure surges also occur after the afternoon nap, also ...

of Stroke To the Editor: I read with great interest the important study of Kario et al1 in the March 18th issue about morning blood pressure surge and the risk of stroke. I would like to point out that the blood pressure surge does not occur solely on awakening in the morning. My colleagues and I2 as well as others3 have found that blood pressure surges also occur after the afternoon nap, also ...

of Stroke To the Editor: I read with great interest the important study of Kario et al1 in the March 18th issue about morning blood pressure surge and the risk of stroke. I would like to point out that the blood pressure surge does not occur solely on awakening in the morning. My colleagues and I2 as well as others3 have found that blood pressure surges also occur after the afternoon nap, also ...

Drosophila melanogaster exhibits circadian (≅24 hr) regulated morning and evening bouts of activity that are separated by a mid-day siesta. Increases in daily ambient temperature are accompanied by a progressively longer mid-day siesta and delayed evening activity. Presumably, this behavioral plasticity reflects an adaptive response that endows D. melanogaster with the ability to temporally opt...

The ground-state geometry of the NiC3 and NiC4 clusters is investigated using accurate ab initio methods and compared with predictions using the tight-binding molecular-dynamics ~TBMD! method as well as the density functional theory ~DFT! based SIESTA method. The ab initio methods predict the ground-state geometry of the NiC3 cluster to have a rhomboidal geometry, in agreement with the TBMD met...

The SIESTA (Simulation Environment for Semiconductor Technology Analysis) framework is an extensible tool for optimization and inverse modeling of semiconductor devices including dynamic load balancing for taking advantage of several, loosely connected workstations. Because of the increasing computational power available today, the use of evolutionary computation optimizers which usually requir...