Excitation energies of molecules within time-independent density functional theory

Journal Article · Thu Apr 24 00:00:00 EDT 2014 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4872892· OSTI ID:22269265

Hemanadhan, M., E-mail: [e-mail]; Harbola, Manoj K., E-mail: [e-mail] ^[1]

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1. Department of Physics, Indian Institute of Technology Kanpur, Kanpur-208016 (India)

Recently proposed exchange energy functional for excited-states is tested for obtaining excitation energies of diatomic molecules. The functional is the ground-state counterpart of the local-density approximation, the modified local spin density (MLSD). The MLSD functional is tested for the N{sub 2} and CO diatomic molecules. The excitation energy obtained with the MLSD functional for the N{sub 2} molecule is in close vicinity to that obtained from the exact exchange orbital functional, Krieger, Li and Iafrate (KLI). For the CO molecule, the departure in excitation energy is observed and is due to the overcorrection of self-interaction.

• OSTI ID: 22269265
• Journal Information: AIP Conference Proceedings, Vol. 1591, Issue 1; Conference: 58. DAE solid state physics symposium 2013, Patiala, Punjab (India), 17-21 Dec 2013; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
APPROXIMATIONS
CARBON MONOXIDE
DENSITY
DENSITY FUNCTIONAL METHOD
EXCITATION
EXCITED STATES
GROUND STATES
INTERACTIONS
MOLECULES
SPIN