Charge-transfer correction for improved time-dependent local density approximation excited-state potential energy curves: Analysis within the two-level model with illustration for H2 and LiH

Journal of Chemical Physics

Volumn 113, Issue 17, 2000, Pages 7062-7071

  Casida, Mark E ^a  

^a UNIVERSITÉ DE MONTRÉAL   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; DISSOCIATION; ERROR CORRECTION; GROUND STATE; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; PHASE EQUILIBRIA; POTENTIAL ENERGY;

CHARGE-TRANSFER CORRECTION; DENSITY FUNCTIONAL THEORY (DFT); TIME-DEPENDENT LOCAL DENSITY APPROXIMATION;

CHARGE TRANSFER;

EID: 0034319444     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (3)

1. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
2. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
3. E. K. U. Gross and W. Kohn, Adv. Quantum Chem. 21, 255 (1990).