PhD in Chemical and Materials Sciences

The exploration of atomic vibrations has constituted a foundational aspect of solid-state physics and materials science. Initially, studies relied on techniques such as X-ray and neutron scattering to investi- gate lattice structure and its dynamic behavior. Infrared and Raman spectroscopies have played pivotal roles in identifying vibrational modes and frequencies associated with specific nuclear arrangements. While experimental methods have undoubtedly made significant strides in unveiling the behavior of matter at the atomic level, their capacity to offer a complete atomistic insight is inherently limited. In recent years, the exponential growth in computing power as well as the implementation of novel algorithms have enabled first principles simulations to become a popular and effective mean to unveil complex atomic behaviors and interactions with remarkable accuracy and speed.

Nevertheless, at present time computational tools for the accurate anharmonic simulation of lattice dynamics and vibrational spectra for solid state are rare and costly. This PhD project aims to develop and implement methods for the accurate and affordable simulation of vibrational states of solids, with an explicit treatment of anharmonic terms.