New potentials for multiscale simulations of liquid metals
We present the technique and results for finding norm-conserving pseudopotentials and EAM potentials that can be used to recover atomic and electronic structure of liquid iron at and above the melting point. Pseudopotentials were found by minimizing the energy differences of our results with all-ele...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
EDP Sciences
2017-01-01
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| Series: | EPJ Web of Conferences |
| Online Access: | https://doi.org/10.1051/epjconf/201715105004 |