Orbital-free ab initio molecular dynamics study of the static structure and dynamic properties of the free liquid surface of Sn
We report results of an orbital-free ab initio molecular dynamics (OF-AIMD) study of the free liquid surface (FLS) of Sn at 1000 K and 600 K. A key ingredient in the OF-AIMD method is the local pseudopotential describing the ions-valence electrons interaction. We have used a force-matching method to...
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
EDP Sciences
2017-01-01
|
| Series: | EPJ Web of Conferences |
| Online Access: | https://doi.org/10.1051/epjconf/201715103003 |