Doctoral Researchers
A13: David Daniel Lara Vera
|
E-Mail: david_daniel.lara_vera@tu-dresden.de I am motivated by the possibility of understanding complex materials at a fundamental level and predicting their properties in a reliable way. First-principles methods are especially appealing to me because they connect basic theory with structural and spectroscopic observables. In my PhD, I apply and develop these approaches for heavy-element nanocrystals, where relativistic effects play a central role. |
|
Supervisors:
Mentor: Dorothea Golze
Co-Mentors: Yana Vaynzof
My doctoral project aims to advance relativistic first-principles methods for describing heavy-element nanocrystals within the all-electron code FHI-aims. In particular, I work on Green’s function theory within the GW approximation, extending the relativistic two-component framework to core-level photoemission spectroscopy. This involves the description of p-, d-, and f-levels in XPS, where spin-orbit coupling is essential, as well as methodological developments for the treatment of frequency-dependent quantities, including contour deformation schemes for the screened Coulomb interaction W. In parallel, I contribute to the further development of the quasi-four-component DFT framework towards hybrid functionals and apply these methods to benchmark systems and nanocrystal clusters such as Cu₂₋ₓS and CdS.
| (2018 - 2024) |
Bachelor of Science in Physics Yachay Tech University, Ecuador • Thesis: A Comparative Study of the Structural, Electronic, and Spectroscopic Properties of Carbon Quantum Dots: A Combined Experimental and Theoretical Approach |