My name is Levi Lentz and I am a PhD candidate in Mechanical Engineering at The Massachusetts Institute of Technology (MIT). I am currently studying computational material science with an ear to the ground on all things clean energy. This blog is mainly a way to share the scripts that I have made (mainly in Python) in tutorial form that cover how to perform basic research with different quantum simulation packages.

Currently I am about a year (and change) from finishing my PhD. Once I complete my work here I hope to work in the clean energy field to advance the adoption and installation of carbon-neutral technologies in the developed world. Hopefully when this happens, this blog will turn into another clean energy blog. These blogs are amazing in advancing the clean energy movement.

4 comments Add yours
  1. hi Levi,
    Could you please help me to define heterojunction ‘CIS/ZnS’. If possible please explain with an step by step example.

  2. Hello Levi,

    I am student researcher, I have seen recently your video about the plot of band structure it was very quick can you please do it for beginner,I have done band structure with Material studio.Thank you in advance.


  3. Hi Levi,

    Interesting blog, I especially enjoyed some of the Python scripts to interface with quantum espresso!
    I am a PhD student at Rutgers and a QE user and developer myself.
    To help myself and my colleagues out, I created a small python package to deal with systems under periodic boundary conditions, by providing abstraction layers for cells, coordinates, and grids. For a QE user, it can do useful stuff such as reading .pp files and manipulate the data in Jupyter, or slice the density in 1D/2D/3D arbitrary cuts and export it as xsf files, which would not be possible to do it with pp.x
    You can find the code at:

    If you find it useful and feel like adapting some of your existing scripts for it, you can send a PR


    1. Hi Alessandro,

      Thanks for sharing! I just took a look at that repo and it is very interesting. I am really glad there are people like you out there actively developing python frameworks for our weird corner of the computational material science world.



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