The free energy differences between the ensembles generated by the molecular dynamics simulations are calculated with thermodynamic integration or thermodynamic perturbation theory.Email: This email address is being protected from spambots. This email address is being protected from spambots. (for licensing requests and related questions) Please note: Requests for technical support are to be directed WITHOUT EXCEPTION to the official VASP email address: send an email to This email address is being protected from spambots. or follow this link to send an email to the VASP master.
Pursuing doctoral studies in a doctoral degree program, doctoral candidates come together to work on projects related to a common interdisciplinary research topic.
During the course of their doctorate, junior researchers are trained in obtaining a broad set of skills to enhance their personal, professional and career development.
The random phase approximation (RPA) is used to include the exact exchange as well as local and nonlocal many-body correlation terms, in order to provide high accuracy.
Using the free energy method, we obtain the melting temperature directly from the internal energies calculated with DFT.
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How To Assign Oxidation Number - Georg Kresse Phd Thesis
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In the second part of this thesis, we investigate quasiparticle energies for the transition metals Cu, Ag, Fe, and Ni using the Green's function based GW approximation, where the screened Coulomb interaction W is linked to the linear response function.
The fundamental limitation of density function theory is the approximation of the exchange-correlation energy.
Technical issues and ACFDT results obtained for molecules and extended systems, are addressed in the third and last part of this thesis.
Although we make use of the random phase approximation (RPA), we find that the correct long-range van der Waals interaction for rare gas solids is reproduced and geometrical properties for insulators, semiconductors, and metals are in very good agreement with experiment.