A first principles approach to the pseudopotential method is developed in the local density formalism (LDF). As an example, tests on the carbon and tungsten atom potentials are given. Comparison of the energy eigenvalues and total energy differences obtained in accurate self-consistent numerical solutions of the all-electron problem with those of the pseudopotential problem reveals an error smaller than 10-3 au for a very wide range of electronic configuration and excitation states. Charge density observables such as moments of r and X-ray scattering factors are also accurately obtained. Apllications to large-scale electronic structure calculations as well as comparison of the results with the empirical pseudopotential scheme are discussed.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry