A soft-core Thomas-Fermi pseudopotential for total energy calculations |
| |
| Affiliation: | 1. Akhiezer Institute for Theoretical Physics, National Science Center “Kharkiv Institute of Physics and Technology”, Kharkiv 61108, Ukraine;2. V.N. Karazin Kharkiv National University, Kharkiv 61022, Ukraine;1. Institute for Condensed Matter Physics of the National Academy of Sciences of Ukraine, 1 Svientsitskii Street, 79011 Lviv, Ukraine;2. Ivan Franko National University of Lviv, 50 Drahomanov Street, 79005 Lviv, Ukraine;1. Institute for Condensed Matter Physics, National Academy of Sciences of Ukraine, Svientsitskii Street 1, 79011 L''viv, Ukraine;2. Professor Ivan Vakarchuk Department for Theoretical Physics, Ivan Franko National University of L''viv, Drahomanov Street 12, 79005 L''viv, Ukraine |
| |
| Abstract: | We present a modification of the “Thomas-Fermi pseudopotential” developed by Chelikowsky for the calculation of cohesive energies of solids. In the original work, the pseudopotential was singular at the origin, owing to a cusp in the pseudowavefunction. We derive here a “Thomas-Fermi pseudopotential” based on the form of pseudowavefunction introduced by Kerker, which is smooth and nonvanishing at the origin. This pseudopotential was tested in cellular calculations of the total binding energy and equilibrium cell size of bcc Na, both of which were in excellent agreement with experiment. The precision of the variationally determined charge density n(r) was checked by calculating the corresponding chemical potential μ(r), which was virtually uniform except in a small neighborhood of the origin. An LCAO parametrization of the charge density is outlined that would be appropriate for 3D problems such as a point defect. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
