This tutorial covers the basic aspects that are necessary to start using KITE. You will learn about the different steps in KITE's workflow and how to tweak the different parameters.

The tutorial is structured as follows:

  1. Learning KITE's workflow
  2. Building a tight-binding model using pb.Lattice
  3. How to define the settings for KITE simulations
  4. How to calculate the different target functions
  5. Post-processing the results with KITE-tools
  6. Adding disorder or magnetic field to the tight-binding model
  7. How to edit the HDF5-file
  8. Optimizing the settings for various calculations

First calculation with KITE

Let us do a simple first calculation with KITE. (Do not worry about the details just now, these will be covered later in the tutorial.)


Run this example from the kite/-folder to have acces to KITE's python package.

import kite
import numpy as np
import matplotlib.pyplot as plt 
from pybinding.repository import graphene
from os import system as terminal

conf = kite.Configuration(divisions=[4, 4], length=[512, 512], boundaries=["periodic", "periodic"])
calc = kite.Calculation(conf)
calc.dos(num_points=4000, num_moments=512, num_random=2, num_disorder=1)
kite.config_system(graphene.monolayer(), conf, calc, filename="first_calculation.h5")

terminal("build/KITEx first_calculation.h5")
terminal("tools/build/KITE-tools first_calculation.h5")

dos = np.loadtxt("dos.dat")
plt.plot(dos[:, 0], dos[:, 1])
plt.xlabel("Energy (eV)")
plt.ylabel("Density of States (a.u)")

The result from your first KITE calculation: the density of states of monolayer graphene.

Examples" and "More Examples

Section Examples contains step-by-step examples aimed to expand on key concepts covered by the Tutorial. Additional resources are provided in More examples.