computational chemistry density functional theory A+ Writers | apluswriters.net
Computational chemistry, concept including: Early approximations based on the electron density. The Hohenberg-Kohn theorems and the Bright-Wilson interpretation. Functionals and functional derivatives. Kohn-Sham theory. Approximations to the exchange-correlation energy: LDA, GGA, hybrid, Coulomb-attenuated. Scaling relationships. Successes and failures of present-day exchange-correlation functionals.
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