Subject Area
Chemistry, Physical Sciences, Physics
Abstract
Over the years, vibrational spectroscopy was used to gain a deeper understanding of the electronic structure and the chemical bond in both molecular and periodic systems. In this framework, the Local Vibrational Mode Theory (LVMT), as first introduced by Konkoli and Cremer in 1998, provides a unique tool to quantify the strength of a chemical bond, and better interpret the molecular vibrational spectra, thanks to the adiabatic force constants ($k^a$) and the composition of normal modes (CNM). While LVMT was originally developed for molecular systems, its application to periodic solids has remained limited. This thesis presents a complete and systematic extension of LVMT to periodic systems. The development proceeds from an initial interface between the CRYSTAL DFT package for \textit{ab-initio} simulation of periodic systems and the LModeA package, passing trough the $\Gamma$-point implementation in the CRYSTAL package itself, and ending with a fully general treatment of arbitrary $\mathbf{k}$-points, implemented in an open-source Python package. The implementation, here described, is then complemented by the investigation of chemical bonding on a broad range of systems, where the LVMT has revealed itself as a useful tool to explain and characterize mechanical properties and other emerging properties in solids.
Degree Date
Spring 3-12-2026
Document Type
Dissertation
Degree Name
Ph.D.
Department
Chemistry
Advisor
Elfi Kraka
Second Advisor
Alessandro Erba
Number of Pages
238
Format
Creative Commons License
This work is licensed under a Creative Commons Attribution-Noncommercial 4.0 License
Recommended Citation
Bodo, Filippo, "Extension of the Local Vibrational Mode Theory to Periodic Systems" (2026). Chemistry Theses and Dissertations. 62.
https://scholar.smu.edu/hum_sci_chemistry_etds/62
Included in
Computational Chemistry Commons, Condensed Matter Physics Commons, Materials Chemistry Commons, Physical Chemistry Commons
