A very simple procedure to extract pseudopotentials from ab initio atomic calculations is presented. The pseudopotentials yield exact eigenvalues and nodeless eigenfunctions which agree with atomic wave functions beyond a chosen radius ${\mathcal{r}}_{c}$. Moreover, logarithmic derivatives of real and pseudo wave functions and their first energy derivatives agree for $\mathcal{r}>{\mathcal{r}}_{c}$ guaranteeing excellent transferability of the pseudopotentials.
A definition of key quantities of the Kohn-Sham form of density-functional theory such as the exchange-correlation potential ${v}_{\mathrm{xc}}$ and the energy density ${\ensure...
A new approach to the construction of first-principles pseudopotentials is described. The method allows transferability to be improved systematically while holding the cutoff ra...
A method is described for obtaining l-dependent relativistic effective core potentials (ECPs) from Dirac–Fock self-consistent field atomic wave functions. These potentials are d...
A formalism is developed for obtaining ab initio effective core potentials from numerical Hartree–Fock wavefunctions and such potentials are presented for C, N, O, F, Cl, Fe, Br...
In order to calculate the average value of a physical quantity containing also many-particle interactions in a system of $N$ antisymmetric particles, a set of generalized densit...
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