Research
Interests
Alysse's research interest are in exploring how quantum and electromagnetic phenomena may intersect, using advanced computational methods such as Density Functional Theory (DFT), machine learning, and ab initio molecular dynamics (AIMD) to model electron behavior and predict material response.
We present here a novel technique to calculate partial contributions to the optical properties by atoms, elements, and layers. Following the same methodology as the calculation of the partial density of states from the density of states, we have decomposed the optical properties into the partial optical properties. Using this technique the differences of elemental resolved optical properties as well as layer-resolved optical properties are displayed for both the 211 and 312 phases of TiSiC and TiAlC MAX-phase materials.
Ab initio Microwave Permittivity
Density functional theory (DFT) based electronic structure programs have been used extensively and confidently for the ab initio calculation of the optical properties of materials (e.g., the complex dielectric function (CDF)). While these electronic structure programs can accurately determine the CDF within the visible and ultraviolet range and beyond, they are currently incapable of determining the CDF at lower frequencies. Modeling the response of a material to EM radiation below visible frequencies requires the coupling of ionic and electronic degrees of freedom as well as coupling of both to the oscillating EM field. In addition to the electronic, ionic, and dipolar motion, the response of a material to electromagnetic radiation within the microwave frequency range will be time dependent. Combining all aspects presents a complicated theoretical challenge. In fields such as biology, the calculation of a microwave CDF for biomolecules has been determined with the use of linear response theory and molecular dynamics simulations. We present here a methodology for calculating the CDF for bulk materials and nanomaterials in the Microwave frequency range. Our method combines molecular dynamics, DFT, machine learning, and linear response theory to predict the CDF for a variety of materials in the microwave frequency range.
Future Research
Drawing inspiration from the pioneering work of Herbert Fröhlich and Fritz-Albert Popp, Alysse's future research looks into the quantum and electromagnetic foundations of life. Fröhlich’s theory of coherent excitation in biological systems suggests that long-range collective behavior at the molecular level plays a key role in maintaining biological order. Popp's groundbreaking hypothesis on biophotons—weak photon emissions from living organisms—as potentially a form of cellular communication. According to Popp, these biophotons may serve as carriers of information within and between cells, playing a role in regulating biological processes such as growth, differentiation, and repair. Popp’s work aligns with Fröhlich’s theory by proposing that these photon emissions are not random but exhibit a coherent structure, reinforcing the idea that electromagnetic phenomena play a fundamental role in maintaining the order and functionality of biological systems.
Using computational methods such as Density Functional Theory (DFT), molecular dynamics, and machine learning, we can model electron behavior and predict how coherent excitation and biophotons may influence molecular interactions. By investigating these subtle mechanisms, she aims to deepen our understanding of life’s quantum foundations, opening new avenues for biophysical research, quantum biology, and nanomedicine.​