Efficient force computation method in tight-binding model
- 20 August 1982
- journal article
- Published by IOP Publishing in Journal of Physics C: Solid State Physics
- Vol. 15 (23), L729-L732
- https://doi.org/10.1088/0022-3719/15/23/001
Abstract
A simple approximate approach to the full recursion method of V. Heine and co-workers (1980) for calculating the local density of states in a tight-binding framework is presented. When used to calculate the force on an atom in a distorted lattice, the approach reduces the computation time by two orders of magnitude. The deviations from the full force calculation are typically small (10-20%).Keywords
This publication has 8 references indexed in Scilit:
- Calculation of Core Structure and Core Energy of a (1/2) Screw Dislocation in BCC Transition Metals: Inclusion of d-Orbital AnisotropyJournal of the Physics Society Japan, 1981
- Calculation of core structure and core energy of 1/2?111?{110} and 1/2?111?{112} edge dislocations in a b.c.c. transition metal: moments approachPhilosophical Magazine Part B, 1981
- Screw-dislocation motion in b.c.c. transition metals model calculation using a tight-binding-type electronic theoryPhilosophical Magazine Part B, 1981
- Self-consistent electronic structure of surfaces: Surface states and surface resonances on W(001)Physical Review B, 1980
- Orientation dependence of screw dislocation motion in b.c.c. transition metalsSolid State Communications, 1979
- Dislocation states in gallium arsenidePhilosophical Magazine Part B, 1979
- Electronic theory for screw dislocation in b.c.c. transition metalsPhilosophical Magazine Part B, 1978
- Electronic states associated with the 60° edge dislocation in siliconPhilosophical Magazine, 1977