I assume that we will do the following steps to carry out this task:
To determine the equilibrium configurations of Na4Cl4 clusters for tetramers and plot their configurations with energies, we can proceed with the following steps:
Define the potential energy function for the Na4Cl4 cluster.
For our case the potential energy is of the form:
The potential energy function parameters for the Na4Cl4 cluster are defined as follows:
$\ A_{ij} = 423.80 \ eV$
$\ \rho = 0.317 \ Å$
$\ \frac{e^2}{4 \pi \epsilon_0} = 1.44 \ eV·nm$
Initialize the cluster geometry to an ideal case.
Use an optimization algorithm to minimize the energy and find the equilibrium configuration.
Note: We will use CG algorithm for the optimization.
Plot the equilibrium configurations using scatter plots and label them with their energies.
I assume that we will do the following steps to carry out this task: To determine the equilibrium configurations of Na4Cl4 clusters for tetramers and plot their configurations with energies, we can proceed with the following steps:
Define the potential energy function for the Na4Cl4 cluster. For our case the potential energy is of the form:
The potential energy function parameters for the Na4Cl4 cluster are defined as follows:
Initialize the cluster geometry to an ideal case.
Use an optimization algorithm to minimize the energy and find the equilibrium configuration. Note: We will use CG algorithm for the optimization.
Plot the equilibrium configurations using scatter plots and label them with their energies.