Speaker: Prof. Can Ataca, University of Maryland
Title: Modelling 2D materials at Chemical Accuracy
Date/Time:14 December 2022 / 16:40 - 17:30
Abstract: Recent advancements in computational power enabled researchers to focus on more accurate methodologies for simulating materials properties. This talk will focus on modeling two dimensional (2D) materials using Quantum Monte Carlo Methodology (QMC) and benchmarking it with experimental results. First part of the talk will focus on modeling properties of 2D GaSe monolayers for device applications where optical and electronic properties are benchmarked with other simulations methodologies and experimental data. Second part of the talk will focus on alloying 2D GaSe with GaS for tunability of optoelectronic properties. A novel approach to conduct high-throughput QMC simulations for alloys will be detailed. Third and fourth part of the talk focuses on magnetic 2D materials. Correlated electrons and induced magnetic moments are the main point of failures for much of the functionals of Density Functional Theory (DFT) methodology. In the last 2 parts, the talk will focus on method to overcome these failures and provide a pathway for predicting magnetic properties using QMC at chemical accuracy. The materials of focus will be on MnO2 and VSe2 monolayers and their competing phases. Methods to stabilize one phase over other will be detailed as well. Understanding the chemistry at atomistic scale and achieving chemical accuracy in material simulations will enable device realization of 2D materials for the next generation opto-electronic and magnetic devices.
Bio:Dr. Can Ataca got his PhD from the Department of Physics at Bilkent University, Turkey in 2012. After working at MIT and Brown University as a postdoc, he joined the department of Physics at UMBC in 2017 as a faculty member. His group focuses on material simulations spanning multiple length and time scales for the next generation device and green energy applications.