ab initio thesis



Linear-scaling methods in ab initio quantum-mechanical calculations ... (1.5 Mb); Zip archive of PostScript version of the complete dissertation (1.5 Mb)
The ab initio calculation of relativistic electron energy loss spectra ... This thesis is submitted for the degree of Doctor of Philosophy at the University of. Antwerp
In this thesis we present a study on the fundamental and ... ular, we have systematically investigated the defects in copper metal based on ab initio calculations.
The work presented in this thesis was accomplished during the time from Octo .... ab-initio methods are nowadays indispensable for a thorough understanding of.
Ab initio calculations of water and ice : structural, electronic and optical properties : a thesis submitted in partial fulfillment of the requirements of the degree of
Dissertation (Ph.D.), California Institute of Technology. ... We present an ab inito treatment of the inverse photonic bandgap (or photonic crystal) device design
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Sep 6, 2012 -
effects, proton transfer, etc., ab initio molecular dynamics (AIMD) within. Kohn-Sham ... In this thesis we focus on the improved description of the nuclear potential.
the University of Exeter as a thesis for the degree of Doctor of ... this thesis. The calculations are carried out using the aimpro code, an ab initio pseudopo-.

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