Time-dependent density functional theory calculations of molecular static and dynamic polarizabilities, cauchy coefficients and their anisotropies with atomic numerical basis functions

Anguang Hu, Darrin M. York, Tom K. Woo

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

Abstract

Static and dynamic polarizabilities of a range of small first row compounds have been calculated with time-dependent density functional theory in the local spin-density approximation using numerical atomic basis sets. The results are compared to earlier computational work, in particular the work of Van Caillie and Amos [C. Van Caillie, R.D. Amos, Chem. Phys. Lett. 291 (1998) 71], as well as experimental values. The results for static isotropic and anisotropic polarizabilities of H2O, N2, CO, NH3, and CH4 are in good agreement with previous calculations. The results for the dynamic polarizabilities as expressed in the S(-4) Cauchy coefficients and their anisotropies for H2O, N2, CO2, NH3, CH4, C2H2, C2H4 and C2H6 are also in good agreement with previous results. We have also explored the scaling of our implementation of the time-dependent coupled-perturbed Kohn-Sham equations by evaluating the static and dynamic polarizabilities of bifurcated water chains ranging from 1-20 molecules in size.

Original languageEnglish (US)
Pages (from-to)255-266
Number of pages12
JournalJournal of Molecular Structure: THEOCHEM
Volume591
Issue number1-3
DOIs
StatePublished - Aug 30 2002
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Keywords

  • Dynamic polarizability
  • Molecular polarizabilities
  • Numerical basis sets
  • Time-dependent density functional theory

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