Linear scaling relaxation of the atomic positions in nano structures

Abstract

We present a method to determine the equilibrium geometry of large atomistic systems with linear scaling. It is based on a separate treatment of long and short wavelength components of the forces. While the rapidly varying part is handled by conventional methods, the treatment of the slowly varying part is based on elasticity theory. As illustrated by numerical examples containing up to a million atoms this method allows an efficient relaxation of large nanostructures.

Cited by in corpus (7)

• O(N) methods in electronic structure calculations
• Accurate ionic forces and geometry optimisation in linear scaling density-functional theory with local orbitals
• Stabilized Quasi-Newton Optimization of Noisy Potential Energy Surfaces
• Model Hessian for accelerating first-principles structure optimizations
• Enhancing structure relaxations for first-principles codes: an approximate Hessian approach
• A force-based gradient descent method for $\text{ab initio}$ atomic structure relaxation
• Efficient variable cell shape geometry optimization