Understanding and Designing Structure-Property Relationship in Materials from first principles

November 22, 2024

TIME: 3:30 PM

LOCATION: GMCS 314

SPEAKER: Santosh KC, San Diego State University

ABSTRACT: Computational Materials Modeling and Simulation including Density Functional Theory (DFT) and Molecular Dynamics (MD) has emerged as an indispensable tool in computational materials science, enabling the design, prediction and overall understanding of material’s structure-properties at the atomic scale. This talk provides a brief overview of DFT, focusing on its applications in semiconductor and energy storage research. Beginning with the theoretical foundations of the Hohenberg-Kohn theorems and the Kohn-Sham formalism, we will discuss how DFT simplifies the many-body Schrödinger equation through practical approximations. There will be discussion on various approaches along with standard DFT.
In this talk, I will showcase the successes of DFT in semiconductor research, including accurate predictions of electronic structures, defect energetics, and interface properties critical for designing advanced electronic devices. Similarly, its role in energy storage applications will be highlighted, with examples such as identifying ion-conduction mechanisms in solid electrolytes. Challenges, including band gap underestimation and the modeling of 2D layered systems, will also be addressed, alongside beyond DFT approaches. This discussion will illustrate how DFT continues to shape the development of innovative materials for semiconductors and sustainable energy technologies

HOST:

VIDEO: