Analytic Approximation to Localised ab initio Pseudopotential and Some Applications
A. Sarkar and D. Sen
Condensed Matter Physics Research Centre, Department of Physics, Jadavpur University, Jadavpur, Calcutta-700032, India
Received: September 16, 1996; revised version: March 18, 1997
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The localised version of the density functional based norm-conserving pseudopotential has already been applied to various metallic solids and aggregate state properties with some success. Applications to the study of liquid phonons and to the surface dynamics are specially discussed in the present paper. An analytic fit to the pseudopotential is obtained and further application to molecular dynamics is indicated.
DOI: 10.12693/APhysPolA.91.1081
PACS numbers: 63.10.+a, 71.10.-w