search

ubsuny / 23-Homework7G3

MIT License
1 stars 6 forks source link

Task Theme #10

Open tirthbha opened 10 months ago

tirthbha commented 10 months ago

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:

  1. Define the potential energy function for the Na4Cl4 cluster. For our case the potential energy is of the form: Screenshot from 2023-11-26 22-12-51
    The potential energy function parameters for the Na4Cl4 cluster are defined as follows:

    • $\ A_{ij} = 423.80 \ eV$
    • $\ \rho = 0.317 \ Å$
    • $\ \frac{e^2}{4 \pi \epsilon_0} = 1.44 \ eV·nm$

  2. Initialize the cluster geometry to an ideal case.

  3. Use an optimization algorithm to minimize the energy and find the equilibrium configuration. Note: We will use CG algorithm for the optimization. What about you guys?

  4. Plot the equilibrium configurations using scatter plots and label them with their energies.

Correction to my views and your suggestions will really be appreciated

Mosaddeq107 commented 10 months ago

I appreciate your efforts.

poojashresthacode commented 10 months ago

More explanation in step 3 and 4 please.

Pranjal-Srivastava-2023 commented 10 months ago

@tirthbha yes, nicely summarized.