Ab initio, density functional theory, and semi-empirical calculations

Mikael P. Johansson, Ville R.I. Kaila, Dage Sundholm

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review

7 Scopus citations


This chapter introduces the theory and applications of commonly used methods of electronic structure calculation, with particular emphasis on methods applicable for modelling biomolecular systems. This chapter is sectioned as follows.We start by presenting ab initio methods, followed by a treatment of density functional theory (DFT) and some recent advances in semi-empirical methods. Treatment of excited states as well as basis sets are also presented.

Original languageEnglish
Title of host publicationBiomolecular Simulations
Subtitle of host publicationBiomolecular Simulations
PublisherHumana Press Inc.
Number of pages25
ISBN (Print)9781627030168
StatePublished - 2013

Publication series

NameMethods in Molecular Biology
ISSN (Print)1064-3745


  • Ab initio methods
  • Basis sets
  • Coupled-cluster linear response methods
  • Coupled-cluster methods
  • Density functional theory
  • Electronic excited states
  • First-principles approach
  • Second-order perturbation theory
  • Semi-empirical methods
  • Time-dependent density functional theory
  • Wave-function methods


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