3 years ago

Two-point weighted density approximations for the kinetic energy density functional

Debajit Chakraborty, Paul W. Ayers, Rogelio Cuevas-Saavedra


We construct a model for the one-electron reduced density matrix that is symmetric and which satisfies the diagonal of the idempotency constraint and then use this model to evaluate the kinetic energy. This strategy for designing density functionals directly addresses the N-representability problem for kinetic energy density functionals. Results for atoms and molecules are encouraging, especially considering the simplicity of the model. However, like all of the other kinetic energy functionals in the literature, quantitative accuracy is not achieved.

Publisher URL: https://link.springer.com/article/10.1007/s00214-017-2149-0

DOI: 10.1007/s00214-017-2149-0

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