Prof. Singh’s research focuses on understanding the relationships between the structure of materials and their functional properties. He addresses questions such as why is a certain material a good thermoelectric, a high energy product ferromagnet or a high temperature superconductor, while a related compound is not. The goal of this work is to understand properties at the level of atoms and electrons, and to use this understanding to find new higher performance materials for application. The primary tools are computational modeling based on density functional theory, Boltzmann transport theory and molecular dynamics. Singh also develops new approaches and software for this purpose, particularly methods for calculating transport properties and methods for density functional calculations.