Hybrid Thomas-Fermi-Dirac method for calculating atomic interaction energies. I. Theory
- 14 June 1977
- journal article
- Published by IOP Publishing in Journal of Physics C: Solid State Physics
- Vol. 10 (11) , 1855-1864
- https://doi.org/10.1088/0022-3719/10/11/020
Abstract
In order to examine the cause of errors in atomic interaction energy calculation, the algebra for calculating energies by TFD methods has been developed, but using realistic electron densities derived from self-consistent field (SCF) wavefunctions. Electrostatic, kinetic and exchange energy terms are considered. Specific systems treated are: (i) lattice energy, pressure dependence of volume and phase transition pressures of ionic crystals; (ii) energy per atomic cell and lattice parameter of metals with non-overlapping ion cores; and (iii) repulsive energy of overlapping metallic ions. A simple method for the extraction of an experimental Born-Mayer potential from shock-wave data is also given.Keywords
This publication has 6 references indexed in Scilit:
- Comparison of a simple two-parameter equation of state with the Murnaghan equationSolid State Communications, 1972
- Local Exchange Approximation and the Virial TheoremPhysical Review B, 1969
- Influence of electron distribution on atomic interaction potentialsProceedings of the Physical Society, 1967
- Quantum theory of cohesive properties of solidsAdvances in Physics, 1956
- Über die Existenz negativer Ionen im Rahmen des statistischen ModellsThe European Physical Journal A, 1936
- A quantum mechanical investigation of the cohesive forces of metallic copperProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1935