About me

Hey, I’m Pierre Beaujean. I’m a >30 years old male, living in Belgium.

Science

I have a Ph.D. in quantum chemistry (obtained in October 2021 in the university of Namur).

Currently, I am a postdoctoral researcher on the ECOBAT (EOS) project, to study new batteries from a quantum chemistry point of view. My goal is to study new batteries from a quantum chemistry level, more specifically focusing on the interface between the anode and the electrolyte, the solid electrolyte interphase (SEI) layer. To do so, I use different quantum chemistry code such as Gaussian, VASP, and CP2K. Thought I mostly use DFT, I have also experience with other post-HF methods such as MP2 or Coupled Cluster.

If you want to know more, my public CV is available here.

Computer programming

I also recently (June 2020) obtained a bachelor in Computer Science, following years of autodidact training. I mostly code in Python (with the different parts of the scipy stack) and sometimes in C (with OpenMP and MPI). I also have knowledges in HTML, CSS, and Javascript.

I have developed different projects over the years, mostly to help me during my scientific carrier.

Active scientific projects:

• cp2k-basis, a library to parse CP2K basis sets and GTH pseudopotentials, which also comes with a web service to find out and select a basis set and its matching pseudopotential for your CP2K calculations.
• ec-interface, a set of tools to create electrochemical interface calculations (for VASP).
• just-psf, a set of tools to create a (quick and dirty) topology to be used with VMD.
• nachos, a code for the calculation of the different quantities coming from numerical differentiation of energy (oriented toward computation of vibrational contributions).
• phonopy-vibspec, tools to simulate IR and Raman spectra with Phonopy.
• pyiso4, an implementation of the ISO 4 standard for journal titles abbreviations in Python.
• qcip_tools (Quantum Chemistry In Python (QCIP) tools package): a library to parse and use the output of some quantum chemistry files.
• scalapacke, create the missing C headers (as well as some wrappers) for scaLAPACK.
• stdlite, a light-weight sTD-DFT library and runner.
• vasp-opt-follows, follows different criterion of an optimization done with VASP.

Active non-scientific projects:

• AM-Nihoul-website, the website of the Association Anne-Marie Nihoul, a non-profit organisation to help financially and psychologically cancer patients.
• pics.pierrebeaujean.net), my own gallery generator for https://pics.pierrebeaujean.net.
• pierrebeaujean.net, the code that generate my CV, located at https://pierrebeaujean.net.
• pytimefliplib, a python library to deal with TimeFlip v3 and v4.

Dormant/archived projects:

• helmhurts-python, solve the Helmholtz equation to model the amplitude field of wireless.
• logical-enough, a small website to test student’s knowledge of search expressions.
• pybibtex, provides a Python API to parse BibTeX files.
• pytexcount, count the number of words in a TeX document, but tries to be clever about it.
• timeflip-tt, a lightweight custom time tracker based on TimeFlip.