Phani Motamarri is an Assistant Research Scientist in the department of Mechanical Engineering. His research interests lie in the broad scope of computational materials science with emphasis on computational nano-science leading to applications in the areas of mechanics of materials and energy. His research is strongly multidisciplinary, drawing ideas from applied mathematics, data science, quantum-mechanics, solid-mechanics, materials science and scientific computing.

The current research focus lies in developing systematically improvable real-space computational methodologies and associated mathematical techniques for conducting large-scale electronic-structure (ab-initio) calculations -via- density functional theory (DFT). Massively parallel and scalable numerical algorithms using finite-elements (DFT-FE) are developed as a part of this research effort, which enabled large-scale DFT calculations on tens of thousands of atoms for the first time using finite-element basis. These computational methods will aid fundamental studies on defects in materials, molecular and nanoscale systems which otherwise would have been difficult to study with the existing state of the art computational methods. Current areas of application include — (a) first-principles modelling of energetics of point defects and dislocations in Al, Mg and its alloys which are popular in light-weighting applications to provide useful inputs to meso-scale and continuum models, (b) providing all-electron DFT input to advanced electronic structure approaches like the GW method for accurate prediction of electronic properties in semiconductor-materials.

Electron-density contours of 3430 atom aluminum nanocluster using pseudopotential DFT-FE |
Electron density contours of 3920 electron silicon nanocluster using all-electron DFT-FE |
Computational time (CPU-Hrs) per SCF iteration for the reduced-scaling subspace projection method and conventional diagonalization approach(ChFSI-FE). Case study: Alkane chains upto 7000 atoms. |