Linear scaling approach for atomistic calculation of excitonic properties of 10-million-atom nanostructures

Abstract

Numerical calculations of excitonic properties of novel nanostructures, such as nanowire and crystal phase quantum dots, must combine atomistic accuracy with an approachable computational complexity. The key difficulty comes from the fact that excitonic spectra details arise from atomicscale contributions that must be integrated over a large spatial domain containing a million and more of atoms. In this work we present a step-by-step solution to this problem: combined empirical tight-binding and configuration interaction scheme that unites linearly scaling computational time with the essentials of the atomistic modeling. We benchmark our method on the example of wellstudied self-assembled InAs/GaAs quantum dot. Next, we apply our atomistic approach to crystal phase quantum dots containing more than 10 million atoms.

References in corpus (2)

• Efficient solution of Poisson's equation with free boundary conditions
• Electronic structure of self-assembled InAs/InP quantum dots: A Comparison with self-assembled InAs/GaAs quantum dots

Cited by in corpus (6)

• Pushing the limit of molecular dynamics with ab initio accuracy to 100 million atoms with machine learning
• From Quantum Dots to Quantum Dashes: Excitonic Spectra of Highly Elongated InAs/InP Nanostructures
• Peculiar spectra of dark and bright excitons in alloyed nanowire quantum dots
• The importance of second order deformation potentials in modeling of InAs/GaAs nanostructures
• Dark-bright excitons mixing in alloyed InGaAs self-assembled quantum dots
• Accurate and efficient description of interacting carriers in quantum nanostructures by selected configuration interaction and perturbation theory