Directions for use of density functional theory: A short instruction manual for chemists

Heiko Jacobsen, Luigi Cavallo

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

2 Scopus citations

Abstract

Two aspects are quintessential if one seeks to successfully perform DFT calculations: A basic understanding of how the concepts and models underlying the various manifestations of DFT are built, and an essential knowledge of what can be expected from DFT calculations and howto achieve themost appropriate results.This chapter expands on the development and philosophy of DFT, and aims to illustrate the essentials of DFT in a manner that is intuitively accessible. An analysis of the performance and applicability of DFT focuses on a representative selection of chemical properties, including bond lengths, bond angles, vibrational frequencies, electron affinities and ionization potentials, atomization energies, heats of formation, energy barriers, bond energies hydrogen bonding, weak interactions, spin states, and excited states.

Original languageEnglish (US)
Title of host publicationHandbook of Computational Chemistry
PublisherSpringer Netherlands
Pages95-134
Number of pages40
ISBN (Electronic)9789400707115
ISBN (Print)9789400707108
DOIs
StatePublished - Jan 1 2012

ASJC Scopus subject areas

  • Chemistry(all)

Fingerprint

Dive into the research topics of 'Directions for use of density functional theory: A short instruction manual for chemists'. Together they form a unique fingerprint.

Cite this