Continuum states from time-dependent density functional theory

Adam Wasserman; Neepa T Maitra; Kieron Burke

doi:10.1063/1.1877052

Continuum states from time-dependent density functional theory

J Chem Phys. 2005 Apr 8;122(14):144103. doi: 10.1063/1.1877052.

Authors

Adam Wasserman¹, Neepa T Maitra, Kieron Burke

Affiliation

¹ Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854, USA.

PMID: 15847512
DOI: 10.1063/1.1877052

Abstract

Linear response time-dependent density functional theory is used to study low-lying electronic continuum states of targets that can bind an extra electron. Exact formulas to extract scattering amplitudes from the susceptibility are derived in one dimension. A single-pole approximation for scattering phase shifts in three dimensions is shown to be more accurate than static exchange for singlet electron-He(+) scattering.