CT06 From Quantum Mechanics to Materials Engineering—Recent Progress on the Development and Novel Applications of Ab Initio Methods in Materials Science
Over the last few decades, first-principles (i.e. parameter free, quantum mechanical) simulations have emerged as an indispensable tool in materials science and engineering. These techniques have helped further our understanding of the behavior of existing materials at a fundamental level, and have also aided in the discovery and characterization of novel materials. Therefore, development of new computational techniques related to first-principles simulations, as well as the application of such novel computational strategies to investigate emergent materials, form one of the most active areas of research and development in the computational materials science community.
This symposium broadly aims to bring together researchers who are working to push the envelope of materials simulations using first-principles methods. This includes researchers from the fields of computational materials science and engineering, condensed matter physics, quantum chemistry, applied mathematics and high-performance scientific computing. The symposium will focus on recent developments in techniques related to: large-scale ground state and excited state calculations (including recent developments in linear scaling methods, many-body perturbation theory etc.), developments associated with techniques related to the study of strongly correlated systems (including e.g. quantum embedding methods), as well as the applications of these techniques to study novel materials and/or materials systems inaccessible via conventional first-principles techniques (including e.g. novel quantum materials, materials related to energy storage and conversion, refractory materials such as high entropy alloys, etc.).