Soft, fully separable ab initio pseudopotentials, introduced some years ago by Kleinman and Bylander [Phys. Rev. Lett. 48, 1425 (1982)], have proven to be very useful for large-scale electronic-structure and total-energy calculations. However, these pseudopotentials can induce unphysical results and destroy important chemical properties of the atom in the solid, if not constructed cautiously. We present here a detailed analysis of Kleinman-Bylander separable pseudopotentials. Two different techniques (a spectral investigation, and the logarithmic-derivative construction) allow a deeper understanding of their properties. It is shown how the above-mentioned problems can be avoided.
Some years ago Kleinman and Bylander [Phys. Rev. Lett. 48, 1425 (1982)] proposed a fully nonlocal form of norm-conserving pseudopotentials. Its application reduces---if compared...
Silicon dioxide is fundamental in geology, in the electronic materials industry, and in the glass industry. We have carried out an ab initio total energy minimization study of t...
Atomic pseudopotentials simplify electronic calculations by eliminating atomic core levels and the potentials that bind them. Outside some core radius, norm-conserving pseudopot...
We present ab initio quantum-mechanical molecular-dynamics simulations of the liquid-metal--amorphous-semiconductor transition in Ge. Our simulations are based on (a) finite-tem...
The latest release of the Crystal program for solid‐state quantum‐mechanical ab initio simulations is presented. The program adopts atom‐centered Gaussian‐type functions as a ba...
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