We present netDFT: JAVA Density Functional Theory, a Java program to solve the KSDFT equation using pseudopotential method get solid’s band structure and total energy. netDFT provides framework for testing XC functional prototypes academics. can also be used as tool study algorithms equations. The calculation of energy agrees with results obtained by Quantum Espresso.

In this paper, we present Espresso, a weakly-supervised iterative algorithm combined with a web-based knowledge expansion technique, for extracting binary semantic relations. Given a small set of seed instances for a particular relation, the system learns lexical patterns, applies them to extract new instances, and then uses the Web to filter and expand the instances. Preliminary experiments sh...

The redesigned Extensible Simulation Package for Research on Soft matter systems (ESPResSo++) is a free, open-source, parallelized, object-oriented simulation package designed to perform many-particle simulations, principally molecular dynamics and Monte Carlo, of condensed soft matter systems. In addition to the standard simulation methods found in well-established packages, ESPResSo++ provide...

EPW (Electron-Phonon coupling using Wannier functions) is a program written in FORTRAN90 for calculating the electron-phonon coupling in periodic systems using density-functional perturbation theory and maximally-localized Wannier functions. EPW can calculate electron-phonon interaction self-energies, electron-phonon spectral functions, and total as well as mode-resolved electron-phonon couplin...

In this paper, we present Espresso, a weakly-supervised, general-purpose, and accurate algorithm for harvesting semantic relations. The main contributions are: i) a method for exploiting generic patterns by filtering incorrect instances using the Web; and ii) a principled measure of pattern and instance reliability enabling the filtering algorithm. We present an empirical comparison of Espresso...

Methylxanthines present psychostimulant effects. These compounds have low toxicity and their consumption at moderate levels presents some beneficial health effects, whereas some significant risk appears at high levels. Samples of common types of methylxanthine-containing beverages and foods consumed in Spain were analyzed to determine their content. Caffeine was the methylxanthine that was most...