Directions for Use of Density Functional Theory: A Short Instruction Manual for Chemists

Handle URI:
http://hdl.handle.net/10754/622879
Title:
Directions for Use of Density Functional Theory: A Short Instruction Manual for Chemists
Authors:
Jacobsen, Heiko; Cavallo, Luigi ( 0000-0002-1398-338X )
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 how to achieve the most 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.
KAUST Department:
KAUST Catalysis Center (KCC); Physical Sciences and Engineering (PSE) Division
Citation:
Jacobsen H, Cavallo L (2017) Directions for Use of Density Functional Theory: A Short Instruction Manual for Chemists. Handbook of Computational Chemistry: 225–267. Available: http://dx.doi.org/10.1007/978-3-319-27282-5_4.
Publisher:
Springer Nature
Journal:
Handbook of Computational Chemistry
Issue Date:
31-Jan-2017
DOI:
10.1007/978-3-319-27282-5_4
Type:
Book Chapter
Additional Links:
http://link.springer.com/chapter/10.1007/978-3-319-27282-5_4
Appears in Collections:
Physical Sciences and Engineering (PSE) Division; KAUST Catalysis Center (KCC); Book Chapters

Full metadata record

DC FieldValue Language
dc.contributor.authorJacobsen, Heikoen
dc.contributor.authorCavallo, Luigien
dc.date.accessioned2017-02-15T07:49:25Z-
dc.date.available2017-02-15T07:49:25Z-
dc.date.issued2017-01-31en
dc.identifier.citationJacobsen H, Cavallo L (2017) Directions for Use of Density Functional Theory: A Short Instruction Manual for Chemists. Handbook of Computational Chemistry: 225–267. Available: http://dx.doi.org/10.1007/978-3-319-27282-5_4.en
dc.identifier.doi10.1007/978-3-319-27282-5_4en
dc.identifier.urihttp://hdl.handle.net/10754/622879-
dc.description.abstractTwo 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 how to achieve the most 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.en
dc.publisherSpringer Natureen
dc.relation.urlhttp://link.springer.com/chapter/10.1007/978-3-319-27282-5_4en
dc.rightsThe final publication is available at Springer via http://dx.doi.org/10.1007/978-3-319-27282-5_4en
dc.titleDirections for Use of Density Functional Theory: A Short Instruction Manual for Chemistsen
dc.typeBook Chapteren
dc.contributor.departmentKAUST Catalysis Center (KCC)en
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalHandbook of Computational Chemistryen
dc.eprint.versionPost-printen
dc.contributor.institutionKemKom, 1215 Ursulines Avenue, 70116, New Orleans, LA, USAen
kaust.authorCavallo, Luigien
All Items in KAUST are protected by copyright, with all rights reserved, unless otherwise indicated.