My research and educational activities aim at making important contributions to the field of Computational Science and Engineering, which is widely accepted as a third modality for scientific investigation and engineering design, along with Theory and Experiment. The current research activities performed in my group can be divided into two main categories:
Computational Nanoelectronics: Advancement of the capacity and computational efficiency of electronic structure and electron transport simulations for emerging materials and devices. Our research modeling framework consists of revisiting not one, but all the different aspects of a multiple-step process from physics to algorithms, with the aim to accomplish two goals in simulations: (i) accuracy and robustness, (ii) performance and scalability.
Parallel Numerical Algorithms: Innovation in numerical algorithms for solving linear systems and eigenvalue problems and development of the state-of-the-art library packages SPIKE and FEAST. These algorithms and solvers can fully exploit the capabilities of the current and upcoming parallel architectures with the perspectives of major broader impacts in Science and Engineering, and with fundamental implications in nanoelectronics modeling and simulations.