Philipp Woite

Theoretical Chemistry

Philipp Woite

Computational / Theoretical Chemist

Implementing physically motivated algorithms to investigate molecular systems.
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hummr.inp:
>> General
>>   Basis def2-svp
>> End
>> CASSCF
>>   NEl 23
>>   NOrb 23
>> End
>> ImplicitSolvation
>>   Solvent Water
>> End 

--- Shell input ---
$ hummr hummr.inp 2>&1 hummr.out &
$ vis.py hummr.xyz -l hummr.cpcm

--- INTERACT WITH THE MOLECULE ---

PhD Thesis

Derivation and implementation of solvation model for strongly correlated systems.

Download thesis →\rightarrow

CASSCF C++ Solvation Simulation

Latest paper

Molecular Simulations to investigate the chain-growth dynamics of a TCC polymer.

Visit paper →\rightarrow

DFT Reaction rates Polymer Simulation

HUMMR (Open Source)

Derivation and Implementation of solvation effects and their nuclear gradients.

Visit webpage →\rightarrow

Derivation C++ CMake/Git Optimization

Timeline

2021 – present

Dr. rer. nat (Phd) (submitted)

Derivation and implementation of solvent effects on strongly correlated systems.

2019 – 2021

MSc in theoretical chemistry

Theoretical investigation of a Br(III) species and a biomimetic Cu-complex.

2016 – 2019

BSc in physical organical chemistry

Synthesis, measurement, and theoretical investigation of a bisimin in solution and Ar matrix.

Selected Other activity

Ehrenamt

2023-2025

As treasurer of the JCF-Berlin (the regional forum of the society of German chemists, GDCh), I took responsibility for finances, and nogotiated with local companies to win them as sponsors.

Visit JCF

Summer School

2023

I took part in the MWM summer school (Modern Wavefunction Based Methods in Electronic Structure Theory) 2023 in Pisa, where I could deepen my knowledge and connect with students and professors from around the globe.

Visit MWM

Additional certificates

By taking part in courses focused on Python programming and artificial intelligence and machine learning, I gained certificates certifying the successfull participation.

Teaching

2021-2026

In the winter semester, I compiled and conducted exercises with the aim to deepen and extend the knowledge conveyed in the lecture ‚Mathematische Grundlagen der Chemie‘ (mathematical principles of chemistry). Further I successfully supervised three theses.

Professional Experience

The (filled) circles indicate the skill level in this field. 5 stars for example indicate that every concept in that context is either known or readily understood. Concepts from fields with less stars might need more time to be learned.

In various published projects I gained a thorough understanding for the strengths and weaknesses of density functional theory and a plethora of associated methods and concepts ( e.g., RI, COX-X, C-PCM, ZORA, (double-)hybrid functionals, basis set effects) and achieved to successfully model various spectroscopical properties, such as IR, NMR, UV/vis, Raman, Moessbauer, X-Ray absorption and emission.

Going beyond standard methods, I am proficient in wavefunction based methods, such as coupled-cluster, and multi-reference approaches, such as NEVPT2, CASSCF, and HCI-CASSCF, having implemented solvation effects and gradients for the latter two.

Focus on mathematical algorithms, OOP, STL, Armadillo, parallelization with OMP and MPI, as well as contributions to the open source libraries lible and hummr.

By creating appealing and engaging courses for students, I learned to motivate students and improve teaching approaches based on annual feedback.

By conducting numerous inter-disciplinary collaborations, and supervising four theses I was able to improve my time and people management skills and could bring every project to a successful outcome. My students received an average grade of 1.2 compared to 2.09 on average in chemistry.

To implemented the algorithms of my PhD thesis, I conducted many literature known and novel derivations, gaining an intricate understanding of linear algebra and analysis. Fields I am not an expert in, but have decent knowledge in are complex analysis, topological analysis.

As quantum chemical calculations are demanding, working with larger server clusters is crucial. I could gain experience in operating SLURM and PBS, writing and optimizing and trouble shooting submission scripts, as well aiding the set-up of said systems.

Mathematical algorithms, OOP, data management, visualization, libraries such as numpy, scipy, pandas, matplotlib, plotly, and pyplot.

Being a native speaker in German, I am also confident in English on a conversational and professional level, as it is the main language of the group. Further, I achieved B2 level in Russian and basic knowledge about Arabic.

During the PhD I gained insight into the versioning tools git, github and gitlab. For personal work I used github, while professionally we used gitlab hosted on university servers.