In this paper, we present our ab-initio study on energy configurations, minimum energy path (MEP), and migration energy for neutral indium diffusion in a uniaxial and biaxial tensile strained {100} silicon layer. Our abinitio calculation of the electronic structure allowed us to figure out transient atomistic configurations during the indium diffusion in strained silicon. We found that the lowe...

This paper discusses basics of high performance computing on the example of the Latvian SuperCluster (LASC), installed at the Institute of Solid State Physics of the University of Latvia. The application of LASC to abinitio simulations of x-ray absorption spectra from nanoparticles is considered as a particular case. [

SUMMARY We present a Cytoscape plugin for the inference and visualization of networks from high-resolution mass spectrometry metabolomic data. The software also provides access to basic topological analysis. This open source, multi-platform software has been successfully used to interpret metabolomic experiments and will enable others using filtered, high mass accuracy mass spectrometric data s...

I present a fully abinitio scheme to model transient spectroscopy signals in presence of strongly bound excitons. Using LiF as prototype material, show that the is able capture exciton signature both time-resolved ARPES and absorption experiments. The approach completely general can become reference for modelling pump probe experiment wide range materials.

The paper describes the formalization and implementation of an efficient constraint programming framework operating on 3D crystal lattices. The framework is motivated and applied to address the problem of solving the abinitio protein structure prediction problem—i.e., predicting the 3D structure of a protein from its amino acid sequence. Experimental results demonstrate that our novel approach ...