Magneto-optical response of molecules and solids from time-dependent density functional theory (TDDFT) using Octopus code
| Main Author: | Lebedeva, Irina |
|---|---|
| Format: | Dataset |
| Terbitan: |
Mendeley
, 2019
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| Subjects: | |
| Online Access: |
https:/data.mendeley.com/datasets/749ztg4c9r |
Daftar Isi:
- The input and output data of Octopus code (octopus-code.org) for calculations of magneto-optical response in the framework of time-dependent density functional theory (TDDFT). The formalism for extended systems presented in paper arXiv:1806.09886 is tested. Molecules in a large simulation box, adenine and cyclopropane, and solids, bulk silicon and monolayer boron nitride, are considered. For the molecules, the calculations in the standard formalism for finite systems using the position operator are also performed for comparison.