High-performance Computing: Application to Ab-initio Simulations of X-ray Absorption Spectra from Nanoparticles
نویسنده
چکیده
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. [
منابع مشابه
Comment on "State-dependent electron delocalization dynamics at the solute-solvent interface: soft-x-ray absorption spectroscopy and ab initio calculations".
The crucial role of state-dependent fluorescence yield was established previously [2-4]. Ab initio RAS-SCF approaches for transition-metal L-edge spectroscopy have been reported before [5, 6] and it was established that the state-dependence fluorescence yield for aqueous Cr arises from local atomic effects [4]. In contrast to the assertions in [1] that the analysis in [4] is mostly based on sem...
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