Influence of the exchange-correlation potential in methods based on time-dependent density-functional theory
Time-dependent density-functional methods are used to compute excitation energies and, via the adiabatic-connection fluctuation-dissipation theorem, ground-state correlation energies of atoms, ions, and the H2 molecule at various bond lengths. Various exchange-correlation potentials vxc and exchange-correlation kernels fxc are tested. Accurate exchange-correlation potentials are found to be essential for getting accurate energies. Methods employing in the Kohn-Sham self-consistency process the exact local Kohn-Sham exchange potential while neglecting completely the correlation potential lead to better excitation and correlation energies than methods with exchange-correlation potentials within the local density approximation or the generalized gradient approximation. Taking into account the exact exchange-correlation potential and thus the exact Kohn-Sham potential further improves excitation and correlation energies. Â© 2013 American Physical Society.