~~NOTOC~~ ====== EAM + electrostatic potential ====== ---- //**Info:**// This page is incomplete and may contain invalid/wrong information! The EAM + electrostatic potential is a combination of the regular EAM model with an additional coulomb term. $$ E_{tot}=E_{EAM} + \frac{1}{2} \sum_{i\neq j} E(r_{ij}) \quad \text{with} \quad E(r_{ij}) \sim \frac{q_{i}q_{j}}{r_{ij}} $$ ===== Number of potential functions ===== To describe a system with $N$ atom types you need $N(N+5)/2$ potentials. ^ # atom types ^ $\Phi_{ij}$ ^ $\rho_j$ ^ $F_i$ ^ Total # potentials ^ ^ $N$ ^ $N(N+1)/2$ ^ $N$ ^ $N$ ^ $N(N+5)/2$ ^ | 1 | 1 | 1 | 1 | 3 | | 2 | 3 | 2 | 2 | 7 | | 3 | 6 | 3 | 3 | 12 | | 4 | 10 | 4 | 4 | 18 | ===== Order of potential functions ===== The potential table is assumed to be symmetric, i.e. the potential for the atom types 1-0 is the same as the potential 0-1. The order of the EAM potentials in the potential file for //N// atom types is: $\Phi_{00}, \ldots, \Phi_{0N}, \Phi_{11}, \ldots, \Phi_{1N}, \ldots, \Phi_{NN},$\\ $\rho_0, \ldots, \rho_N,$\\ $F_0, \ldots, F_N,$