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interactions:tbeam [2018/01/06 10:39] – ↷ Page moved from tbeam to interactions:tbeam danielinteractions:tbeam [2018/01/22 17:47] (current) – daniel
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 The two band EAM potentials are an extension to the regular EAM potentials. Instead The two band EAM potentials are an extension to the regular EAM potentials. Instead
 of single transfer and embedding functions, different functions to model two bands are used. of single transfer and embedding functions, different functions to model two bands are used.
 +Usually they are reffered to as d- and s-band contributions.
  
 $$E_\text{total}=\frac{1}{2}\sum_{i<j}^N\Phi_{ij}(r_{ij})+\sum_iF_i^d(n_i^d)+\sum_iF_i^s(n_i^s)$$ $$E_\text{total}=\frac{1}{2}\sum_{i<j}^N\Phi_{ij}(r_{ij})+\sum_iF_i^d(n_i^d)+\sum_iF_i^s(n_i^s)$$
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 $\rho^s_0, \ldots, \rho^s_N,$\\ $\rho^s_0, \ldots, \rho^s_N,$\\
 $F^s_0, \ldots, F^s_N,$ $F^s_0, \ldots, F^s_N,$
 +
 +=====  Special remarks  =====
 +
 +Tabulated two band EAM potentials require the embedding function $F_i$ to be defined at a density of $1.0$.
 +This is necessary to fix the gauge degrees of freedom.
interactions/tbeam.1515231549.txt.gz · Last modified: 2018/01/06 10:39 by daniel