Quantum Aspects of Resolving Discrete Charges in ‘Atomistic’ Device Simulations

Quantum Aspects of Resolving Discrete Charges in ‘Atomistic’ Device Simulations

In ‘atomistic’ device simulation the resolving of discrete charges onto a fine grained simulation mesh can lead to problems. The sharply resolved coulomb potential can cause simulation artefacts to appear in classical simulation environments using Boltzmann or Fermi-Dirac statistics. Various methods have been proposed in an effort to reduce or eliminate artefacts such as the trapping of mobile ...

Impact of scattering in ‘atomistic’ device simulations

In this paper we investigate the impact of scattering in ‘atomistic’ device simulation using 3D self-consistent Ensemble Monte Carlo simulations featuring random discrete dopants. We discuss the effect of the choice of short-range force correction strategy and integration time step on accuracy of such Particle-Particle ParticleMesh (PM) simulations. We illustrate the importance of the ‘ab-initi...

Bipolar quantum corrections in resolving individual dopants in ‘atomistic’ device simulation

In ‘atomistic’ device simulation the resolving of discrete charges onto a fine-grained simulation mesh can lead to problems. The sharply resolved Coloumb potential can cause simulation artefacts to appear in classical simulation environments using Boltzmann or Fermi–Dirac statistics. Various methods have been proposed in an effort to reduce or eliminate such artefacts as the localisation of mob...

Quantum-mechanical atomistic simulations of sliding friction of carbon flakes

Superelasticity of Carbon Nanocoils from Atomistic Quantum Simulations

A structural model of carbon nanocoils (CNCs) on the basis of carbon nanotubes (CNTs) was proposed. The Young's moduli and spring constants of CNCs were computed and compared with those of CNTs. Upon elongation and compression, CNCs exhibit superelastic properties that are manifested by the nearly invariant average bond lengths and the large maximum elastic strain limit. Analysis of bond angle ...