The density matrix, or equivalently the natural orbitals play an essential role in determining the transferability of pseudopotentials to all orders of perturbation theory. In this work the one-particle density matrix and natural orbitals of Li, C, and Ne atoms are obtained using variational and diffusion Monte Carlo. Using these a pseudopotential is computed for the lithium atom.
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry