My name is Levi Lentz and I am a Data Scientist at Booz Allen Hamilton. I have just finished my PhD in Mechanical Engineering at The Massachusetts Institute of Technology (MIT). I currently work to develop machine learning and data science tools to democratize the use of these algorithms for the average user. I am interested in all things material science, data science, and always have an ear to the ground for developments in clean energy.

This blog is mainly a way to share the scripts that I have made (mainly in Python) in grad school in tutorial form that cover how to perform basic research with different quantum simulation packages. I have also started to share insights I have learned in my new data science career, with a goal of sharing insights/code snippets that I have learned/developed.

1. Vivek Garg says:

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

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.

Regards

3. Alessandro says:

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:
https://github.com/alesgenova/pbcpy

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

A.

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.

Cheers,

Levi

4. Brian Purvis says:

Levi: I have been trying to find your Dad, Kirk! I am Brian Purvis, your cousin.. Mary Lentz was my aunt. I have lost most of my family. Call me at 417 282 6424

1. Brian Purvis says:

Levi: I have been trying to find your Dad, Kirk! I am Brian Purvis, your cousin.. Mary Lentz was my aunt. I have lost most of my family. Call me at 417 282 6424

5. Hey Levi,

I’m working on an open source applied crystallography GUI program and would love to modify some of your scripts to include in my program with your permission, and credit to you of course. Is this okay? I have already integrated your band structure script and it looks great! Please let me know.