Structure calculations for 25Mg-25Al

Wavelets for electronic structure calculations

In 2005, the EU FP6-STREP-NEST BigDFT project funded a consortium of four laboratories, with the aim of developing a novel approach for Density Functional Theory (DFT) calculations based on Daubechies wavelets. Rather than simply building a DFT code from scratch, the objective of this three-years project was to test the potential benefit of a new formalism in the context of electronic structure...

An efficient finite difference time domain algorithm for band structure calculations of Phononic crystal

In this paper, a new algorithm for studying elastic wave propagation in the phononic crystals is presented. At first, the displacement-based forms of elastic wave equations are derived and then the forms are discretized using finite difference method. So the new algorithm is called the displacement-based finite difference time domain (DBFDTD). Three numerical examples are computed with this met...

Structure and dynamics of magnesium in silicate melts: A high-temperature 25Mg NMR study

25Mg NMR spectra for several silicate and aluminosilicate melts were obtained from 1000–1470 8C. The peaks are initially very broad, but narrow with increasing temperature to near 500 Hz at the highest temperatures. The peak positions for most of the melts do not shift noticeably with temperature in the range studied, except for a sodium magnesium silicate composition that was previously studie...

Relativistic electronic-structure calculations for molecules

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Direct Minimization for Ensemble Electronic Structure Calculations