Van der Waals interactions in density-functional theory: implementation and applications

Andris Guļāns

Research output: ThesisDoctoral ThesisCollection of Articles

Abstract

The density functional theory is, in principle, an exact ground-state method for interacting electrons. However, commonly applied local approximations make it severely unsuccessful for modelling materials where van der Waals interactions play a central role. The problem can be overcome by the van der Waals density-functional approach, which relies on a density functional with a built-in non-locality. This Thesis reflects on efforts towards efficient numerical implementation of the approach and its application to a variety of problems such as molecule adsorption, self-assembly and defects in graphite. Surprisingly for the condensed-matter community, in cases where a molecule is attached to a surface by the "weak" van der Waals forces - they tend to be not so weak after all. These forces can seriously influence kinetics of various physical and chemical processes on surfaces or in layered solids. Hence, ignoring or mishandling the van der Waals interaction potentially leads to quantitatively and sometimes even qualitatively wrong results.
Translated title of the contributionVan der Waals interactions in density-functional theory: implementation and applications
Original languageEnglish
QualificationDoctor's degree
Awarding Institution
  • Aalto University
Supervisors/Advisors
  • Puska, Martti J., Supervising Professor
  • Puska, Martti J., Thesis Advisor
Publisher
Print ISBNs978-952-60-4471-2
Electronic ISBNs978-952-60-4472-9
Publication statusPublished - 2012
MoE publication typeG5 Doctoral dissertation (article)

Keywords

  • Density-functional theory
  • van der Waals interactions
  • physisorption
  • graphite

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