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Herbert Daniel Ludowieg

Herbert Daniel Ludowieg#

About me#

I am a dedicated academic researcher who has achieved significant success as a programmer, with a primary focus on advancing the field of computational chemistry. Through my work, I have developed innovative coding solutions that have greatly contributed to our understanding of the origins of spectroscopic effects and the intricate interplay of spin-orbit and vibronic effects in molecular systems. My work in this field is highlighted in my thesis, titled Spin Orbit Coupling and Vibronic Effects on Spectroscopic Properties of Metal Complexes (can find it here), which showcases the depth of my expertise.

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I have also made contributions to the professionally maintained Amsterdam Density Functional (ADF) FORTRAN program package, implementing a missing parameter in the theoretical calculations leading to a better comparison between theory and experiment. This showcases my ability to contribute quality and robust code to a large team of developers. This led to a publication in ChemistryOpen, which can be found here, underscoring my ability to drive practical advancements through my work.

As a Graduate Research Assistant, I honed my programming skills, particularly in Python, where I developed a sophisticated library for calculating vibronic effects in molecules, employing a central finite difference approach. This work led to five publications, which are highlighted in my Publications. Among these publications is one in the prestigious journal, Science Advances, where my contributions as a programmer played a pivotal role in achieving the first quantitative comparison of theory and experiment for magneto-chiral dichroism. Additionally, I have extensive experience in setting up Continuous Integration/Continuous Deployment (CI/CD) pipelines using GitHub Actions, as well as utilizing version control tools like Git and SVN (Apache Subversion). My familiarity with high-performance computing clusters (HPC) and the Slurm workload manager further enrich my technical skill set.

Currently, I am actively seeking opportunities as a Data Scientist or Machine Learning Engineer. My unique educational background, encompassing degrees in both physics and chemistry, equips me with a holistic perspective that facilitates pattern recognition and a deep understanding of coding solutions. I am not content with superficial comprehension; I possess an innate drive to delve into the intricacies of code, pinpoint issues, and find effective solutions. This attribute makes me an ideal candidate to identify program deficiencies and deliver the highest quality code that surpasses expectations.

I am excited to contribute my knowledge and passion for programming to data-driven roles, where I can merge my research experience with cutting-edge technology to create a meaningful impact. If you seek a versatile and dedicated professional who brings innovation and problem-solving to the forefront, I am eager to explore how I can be a valuable asset to your team.

Codes and other things#

Presentations#

  1. SEEDS4CD

  2. Research Group Seminar

  3. Dissertation Defense

  4. Proposal Presentation

Publications#

Doctoral Thesis (April 17th, 2023)#

Title: Spin Orbit Coupling and Vibronic Effects on Spectroscopic Properties of Metal Complexes. (Can be found in Proquest)

Abstract

The Born-Oppenheimer approximation is the cornerstone of modern quantum chemistry, reducing the number of terms in the 𝑁-electron Hamiltonian. In nature, molecules can vibrate due to thermal energy breaking this approximation, and the inclusion of these effects is of great importance in describing spectra where nuclear motions play a role. Spin-orbit coupling is a relativistic effect that directly depends on the nuclear charge of the atom and contributes all of the calculated intensity in spin-forbidden transitions. In third-row transition metals, the effects of the spin operator in the magnetic moment are negligible. However, for heavy metal elements, the spin operator contributes a measurable amount to the magnetic dipole moment making it an important part of the overall theory. Modern quantum chemistry has made significant leaps in optimizing the approximations in the applied methods. However, vibronic and spin-orbit effects are important in describing natural phenomena and making qualitative comparisons to experimental results. This thesis shows a series of implementations expanding on the theory and understanding of vibronic effects and spin-orbit coupling as it applies to spin-forbidden transitions.

Peer-reviewed articles#

  1. Ludowieg, H D; Srebro-Hooper, M; Crassous, J; Autschbach, J. Optical Activity of Spin-Forbidden Electronic Transitions in Metal Complexes from Time-Dependent Density Functional Theory with Spin-Orbit Coupling. Chemistry Open 2022, 11, e202200020. DOI: 10.1002/open.202200020

  2. Morgante, P; Ludowieg, H D; Autschbach, J. Comparative Study of Vibrational Raman Optical Activity with Different Time-Dependent Density Functional Approximations: The VROA36 Database. J. Phys. Chem. A 2022, 126 (19), 2909-2927. DOI: 10.1021/acs.jpca.2c00951

  3. Atzori, M; Ludowieg, H D; et. al. Validation of microscopic magnetochiral dichroism theory. Science Advances 2021, 7 (17), eabg2859. DOI: 10.1126/sciadv.abg2859

  4. Ganguly, G; Ludowieg, H D; Autschbach, J. Ab Initio Study of Vibronic and Magnetic 5f-to-5f and Dipole-Allowed 5f-to-6d and Charge-Transfer Transitions in [UX6]n (X = Cl, Br; n = 1, 2). J. Chem. Theory Comput. 2020, 16 (8), 5189–5202. DOI: 10.1021/acs.jctc.0c00386

  5. Abella, L; Ludowieg, H D; Autschbach, J. Theoretical study of the Raman optical activity spectra of [M(en)3]3+ with M = Co, Rh. Chirality 2020, 32, 741–752. DOI: 10.1002/chir.23194

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