Abstract
We present the results of combining high-fidelity quantum mechanical simulations of ion-electron interactions, using real-time time-dependent density functional theory (rt-TDDFT), with larger scale atomistic simulations. The larger scale simulations employ a molecular dynamics-based method for efficiently simulating ion ranges. The combination of these methods offers a way to directly compare rt-TDDFT predictions to experimentally measureable quantities in the form of ion ranges and implantation profiles.
| Original language | English |
|---|---|
| Title of host publication | Tools for investigating electronic excitation |
| Subtitle of host publication | experiment and multi-scale modelling |
| Publisher | Universidad Politécnica de Madrid |
| Chapter | 17 |
| Pages | 401-412 |
| ISBN (Electronic) | 978-84-09-36032-1 |
| Publication status | Published - 2021 |
| MoE publication type | A3 Part of a book or another research book |