How well can density functional theory and pair-density functional theory predict the correct atomic charges for dissociation and accurate dissociation energetics of ionic bonds?

Junwei Lucas Bao, Pragya Verma, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

The accuracy of density functional theory (DFT) is often judged by predicted dissociation energies, but one should also consider charge densities as illustrated here for dissociation of heteronuclear diatomic molecules, including ionic bonds for which local density functionals yield erroneous results. Some hybrid density functionals with 100% exact exchange in Kohn-Sham DFT and the local functionals in multiconfiguration pair-density functional theory give relatively acurate dissociation energies for NaCl, and they correctly yield uncharged dissociated atoms.

Original languageEnglish (US)
Pages (from-to)23072-23078
Number of pages7
JournalPhysical Chemistry Chemical Physics
Volume20
Issue number35
DOIs
StatePublished - 2018

Bibliographical note

Funding Information:
We are grateful to Laura Gagliardi for many discussions. This work is supported in part by the Air Force Office of Scientific Research by grant no. FA9550-16-1-0134.

Fingerprint Dive into the research topics of 'How well can density functional theory and pair-density functional theory predict the correct atomic charges for dissociation and accurate dissociation energetics of ionic bonds?'. Together they form a unique fingerprint.

Cite this