Phanish Suryanarayana's blog

Abstract

We calculate bending moduli along the principal directions for forty-four select atomic monolayers using ab initio density functional theory (DFT). Specifically, considering representative materials from each of Groups IV, III–V, V monolayers, Group IV monochalcogenides, transition metal trichalcogenides, transition metal dichalcogenides and Group III monochalcogenides, we utilize the recently developed Cyclic DFT method to calculate the bending moduli in the practically relevant but previously intractable low-curvature limit.

There are two openings for the position of post-doctoral scholar starting immediately for the US Department of Energy (DOE) Computational Chemical Sciences (CCS) project titled “SPARC-X: Quantum simulations at extreme scale — reactive dynamics from first principles” at Georgia Institute of Technology. This is a four year interdisciplinary research project being led by Phanish Suryanarayana, Andrew J Medford, Edmond Chow, and Polo Chau in collaboration with John E Pask (LLNL).

Phanish Suryanarayana

Georgia Institute of Technology

1. Introduction and Motivation

Abstract

There is an opening for a post-doctoral position in Prof. Phanish Suryanarayana’s group starting October/November 2016. The objective of the research project is to develop a new parallel formulation and implementation of Density Functional Theory (DFT) for large-scale calculations, and then apply it to lithium-ion battery anode-electrolyte systems.

Abstract