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University of Illinois at Urbana-Champaign
First principles energy density and its applications to selected polar surfaces and interfaces
Abstract
dc:descriptionDensity Functional Theory has been successfully applied in solid state calculations where it has been customary to extract just a single number, namely the total energy. Within this formalism, we show that we can, in addition, compute an energy density which is useful despite its inherent non-uniqueness, and which comprises of a kinetic energy density, a Maxwell energy density which describes the long-range Coulomb interaction, a term that includes the exchange-correlation interaction, and other contributions that depend on the external potential.
Degree
thesis:*- Name thesis:degree_name
- Ph.D.
- Level thesis:degree_level
- Dissertation
- Discipline thesis:degree_discipline
- Physics, Condensed Matter
- Grantor
- University of Illinois at Urbana-Champaign
- Year dc:date
- 2011
Author and committee
dc:creator, dc:contributor.*- Author dc:creator
-
- Chetty, Nithayanathan
- Contributors dc:contributor
-
- Martin, Richard M.
Subjects
dc:subject × 1Rights
dc:rights- Statement dc:rights
-
- Copyright 1990 Chetty, Nithayanathan
- Language dc:language
- eng
Identifiers
dc:identifier.*- Identifier
-
AAI9114200
(UMI)AAI9114200 - OAI identifier oai:identifier
- oai:www.ideals.illinois.edu:2142/23812