DE Seminar / Applied Math Colloquium: Dr. Can Ataca

Title: From Equations to Simulations: Materials for Energy and Sustainability

Speaker: Can Ataca

Department of Physics, University of Maryland-Baltimore County

Abstract:

Are we ready for the next phase of energy revolution? In order to meet the energy demands of the future, it is imperative to accelerate the search for and development of new materials capable of advancing renewable energy technologies, improving energy storage media, developing more efficient devices, and reducing the environmental impact of established energy generation and manufacturing processes.

In this talk, I am excited to present alternative perspectives and solutions to unresolved energy challenges. During the first half of my talk, I will discuss how two-dimensional materials and their surface interactions can be used to design next generation optoelectronic devices. I will show how theoretical methods can be used to predict new stable layered structures and their properties; and how alloying and applying mechanical strain can enhance the stability and optoelectronic properties of two-dimensional structures. For the second half of the talk, I will focus on high-throughput Quantum Monte Carlo simulations and their utility in energy applications. Specifically, I will address the failure of common quantum mechanical computational methodologies in modelling correlated systems and how the Quantum Monte Carlo method can achieve “near chemical” accuracy in simulations of high capacity lithium based cathode materials for battery applications.