PROJECTS
Vector r in extended systems
PRINCIPAL INVESTIGATOR
Prof. Dr.
Michael Springborg Universität des Saarlandes Physikalische und Theoretische Chemie Im Stadtwald, Geb. B2 2 |
PROJECT RESEARCH ASSISTANT
Violina
Tevekeliyska Universität des Saarlandes Physikalische und Theoretische Chemie |
ABSTRACT
r for infinite, periodic systems is ill-defined. Nevertheless, it
defines polarization and enters the Hamilton operator when
dealing with external electric or magnetic fields. Although
significant progress has been obtained during the last more than
10 years in treating this operator for extended systems, first
recently the foundations for doing so has been put on a firm
theoretical basis, and it has been shown how the different
suggestions are related and which ones are correct. It is the
purpose of the present proposal to extend that work so that not
only the polarization can be calculated but also electric and
magnetic fields be included directly in an electronic-structure
calculation. In order to identify the computationally most useful
approach, first model studies with a Hückel-like model shall be
performed, where the various approximations shall be tested.
Subsequently, the methods that are found computationally most
useful shall be implemented in an existing parameter-free,
density-functional method for polymers and chain compounds.
Studies on some realistic model compounds shall afterwards be
performed. In parallel, more complicated functions of r, e.g., r2,
shall be studied, too, from a more fundamental point of view.