What is going on at the most intimate dimensions of matter? Why do electrons behave more like waves than billiard balls when they are trapped in between atoms? Why is the understanding of the origin of these effects so important for the future of energy, electronics, environmental sustainability in our society? These questions – are many others – are what motivate Meunier and his students in the “Innovative Computational Materials Physics” (ICMP, for short) group at Rensselaer.
By employing the world fastest supercomputers and by combining state-of-the-art quantum mechanical theories, ICMP seeks to find solutions to a number of critical questions facing our technological future. This includes the challenges of continuing the trajectory defined by Moore’s law for the increased density of transistors on a chip, the discovery of new uses for one-atom thick materials films, and the translation of these findings into applications directly relevant to the betterment of society (such as water desalination, energy storage, etc). ICMP research is performed in close partnership with experimentalists around the world who help ICMP’s members to tirelessly question status quo and advance fields of the physics of low-dimensional materials.
ICMP research develops and employs large-scale computational methods to examine the properties and functionalities of materials from an atomic level perspective. The ICMP approach is rooted in the fundamental aspects of condensed matter physics and the expression of quantum mechanics at the nanoscale. Of particular interest are low-dimensional materials, including those with intriguing electronic transport properties. Recent works have involved research in developing materials for desalination properties, and developing density functional theory based methods for understanding Raman spectra of two-dimensional materials. The research proceeds synergistically with engineers and experimentalists to optimize these materials, starting at the atomic level and targeting functionality.
The research performed at ICMP hinges on exploiting supercomputing resources for the identification, manipulation, and use of novel materials to bridge the gap between theory and application in a way that increases the rate of discovery and improves the methods used for energy storage and the development of electronics in fundamental ways.
Current materials of interest are: carbon nanoribbons, graphene oxide, phosphorene, transition metal dichalcogenides, carbon nanogyroids,...