BOPfox program for tight-binding and analytic bond-order potential calculations

Abstract

Bond-order potentials (BOPs) provide a local and physically transparent description of the interatomic interaction. Here we describe the efficient implementation of analytic BOPs in the BOPfox program and library. We discuss the integration of the underlying non-magnetic, collinear-magnetic and noncollinear-magnetic tight-binding models that are evaluated by the analytic BOPs. We summarize the flow of an analytic BOP calculation including the determination of self-returning paths for computing the moments, the self-consistency cycle, the estimation of the band-width from the recursion coefficients, and the termination of the BOP expansion. We discuss the implementation of the calculations of forces, stresses and magnetic torques with analytic BOPs. We show the scaling of analytic BOP calculations with the number of atoms and moments, present options for speeding up the calculations and outline different concepts of parallelisation. In the appendix we compile the implemented equations of the analytic BOP methodology and comments on the implementation. This description should be relevant for other implementations and further developments of analytic bond-order potentials.

References in corpus (1)

• The Kernel Polynomial Method

Cited by in corpus (12)

• NOMAD 2018 Kaggle Competition: Solving Materials Science Challenges Through Crowd Sourcing
• Fully Algebraic and Self-consistent Effective Dynamics in a Static Quantum Embedding
• Electronic structure based descriptor for characterizing local atomic environments
• Accelerating spin-space sampling by auxiliary spin-dynamics and temperature-dependent spin-cluster expansion
• Tight-binding bond parameters for dimers across the periodic table from density-functional theory
• Magnetic bond-order potential for iron-cobalt alloys
• Rigorous body-order approximations of an electronic structure potential energy landscape
• The Enduring Relevance of Semiempirical Quantum Mechanics
• Phase transitions in titanium with an analytic bond-order potential
• Atomic-scale modeling of superalloys
• Simulation of thermodynamic properties of magnetic transition metals from an efficient tight-binding model
• Core structure of dislocations in ordered ferromagnetic FeCo