Kohn-Sham potentials from electron densities using a matrix representation within finite atomic orbital basis sets

Xing Zhang, Emily A. Carter

Research output: Contribution to journalArticle

7 Scopus citations

Abstract

We revisit the static response function-based Kohn-Sham (KS) inversion procedure for determining the KS effective potential that corresponds to a given target electron density within finite atomic orbital basis sets. Instead of expanding the potential in an auxiliary basis set, we directly update the potential in its matrix representation. Through numerical examples, we show that the reconstructed density rapidly converges to the target density. Preliminary results are presented to illustrate the possibility of obtaining a local potential in real space from the optimized potential in its matrix representation. We have further applied this matrix-based KS inversion approach to density functional embedding theory. A proof-of-concept study of a solvated proton transfer reaction demonstrates the method's promise.

Original languageEnglish (US)
Article number034105
JournalJournal of Chemical Physics
Volume148
Issue number3
DOIs
StatePublished - Jan 21 2018

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Kohn-Sham potentials from electron densities using a matrix representation within finite atomic orbital basis sets'. Together they form a unique fingerprint.

Cite this