Events Calendar

AME Seminar

Speaker: Amartya Banerjee, UCLA

Talk Title: Symmetry, Deformations and the Search for Unprecedented Materials from First Principles

Abstract: The mathematical framework of Objective Structures generalizes ideas associated with crystals to atomic/molecular configurations with non-periodic symmetries. Some of the most widely studied structures in materials science, biology and nano-technology can be described as objective structures. The list of objective structures includes nano-tubes, nano-ribbons, buckyballs, tail sheaths and capsids of viruses, many common proteins, graphene and phosphorene sheets as well as molecular bilayers. The presence of high degrees of symmetry in objective structures makes them likely to be associated with remarkable material properties (particularly, collective material properties such as ferromagnetism, ferroelectricity and superconductivity) and their departure from the bulk phase makes them likely to demonstrate such properties in manners that are otherwise unavailable in crystalline systems.

A systematic study of objective structures is likely to lead to the discovery of unprecedented materials. At the same time, formulation and implementation of theoretical and computational methods specifically designed for studying objective structures, is likely to lead to the development of new simulation methodologies in nano-mechanics and materials science.

Following these lines of thought, we have been developing Objective Density Functional Theory (Objective DFT) -“ a suite of rigorously formulated quantum mechanical theories and numerical algorithms for carrying out ab initio simulation studies of objective structures. Objective DFT is intended to be a natural extension of the traditional Periodic Density Functional Theory method for studying crystalline systems, just as objective structures are a natural generalization of periodic structures. In this talk, I will describe some of the principal mathematical ideas and algorithmic techniques behind Objective DFT, as well as some of the key features and capabilities of this novel computational tool. Additionally, I will highlight how Objective DFT allows the non-periodic symmetries associated with objective structures to be exploited, to investigate non-uniform deformation modes in various nano-materials, from first principles.

Finally, I will discuss some of the many applications that have sprouted from the development of Objective DFT. These include (but are not limited to) the use of the computational packages developed in this work to study the mechanical stability and optical properties of nano-clusters, nano-ribbons and nano-tubes (with potential applications to energy materials and nano-structured meta-materials), ab initio studies of the mechanical and electronic properties of nano-beams, nano-tubes and various 2D materials, as well as the investigation of functional nano-materials with strongly correlated electronic states (with potential applications to the development of novel sensors and quantum hardware materials).

Biography: Amartya Banerjee leads the Ab Initio Simulations Laboratory at UCLA, and is an Assistant Professor of Materials Science & Engineering. His research interests include first principles calculations, simulations of energy, quantum and biological materials, mechanics of materials and structures, applications of symmetry principles, multi-scale methods, numerical analysis and scientific computation. Dr. Banerjee obtained his Ph.D. in Aerospace Engineering & Mechanics from the University of Minnesota in 2013. He also holds M.S. degrees in Mathematics, and Aerospace Engineering & Mechanics from the University of Minnesota. He received his undergraduate degree in Aerospace Engineering from the Indian Institute of Technology, Kharagpur, India in 2007. Prior to joining UCLA in 2019, he held postdoctoral appointments at the Computational Research Division of the Lawrence Berkeley National Laboratory, and at the University of Minnesota.

Dr. Banerjee has held visitor positions at the Hausdorff Research Institute for Mathematics, University of Bonn, Germany and the Institute of Mathematics and its Applications, Minneapolis, USA. He has received several awards and travel grants (including the John A. & Jane Dunning Copper Fellowship from the University of Minnesota and the US Junior Oberwolfach Fellowship), and has delivered invited presentations at numerous prestigious research laboratories and universities.

Host: AME Department

More Info: https://usc.zoom.us/j/97427241653?pwd=UGd2aXY2b3dsQkxMdzdvcnNBMjRJZz09

Location: Seaver Science Library (SSL) - 202

Audiences: Everyone Is Invited

Contact: Tessa Yao

Event Link: https://usc.zoom.us/j/97427241653?pwd=UGd2aXY2b3dsQkxMdzdvcnNBMjRJZz09