We are interested in designing new materials atom-by-atom, by combining the predictive capability of quantum theory with the power of the world’s fastest supercomputers. Our team specializes in the development of first-principles computational methods for condensed matter physics and materials science, and the application of these methods to renewable energy research, energy-efficient electronics and lighting, and novel quantum materials.
Quantum-mechanical first-principles methods aim at predicting the properties of materials and devices starting from the fundamental laws of nature, without using empirical parameters. This approach offers a unique perspective on the mechanisms that govern the behavior of matter at the atomic scale. In our research activity we try to solve the Schrödinger equation of quantum mechanics as accurately as possible to predict how materials will behave. Sometimes we even design on the computer entirely new materials that have never been made before. For example our team is the inventor of several new semiconductors that are currently being investigated by many groups around the world for applications in light-emitting diodes and solar cells.
We place a strong emphasis on developing new theory and new software for high-performance computing. Approximately half of our research activity concentrates on developing novel, more efficient, and more predictive computational methods based on quantum many-body techniques drawing from quantum field theory. This activity underpins open-source software projects for quantum materials simulations which run on massively parallel supercomputing architectures and are regularly used by many research groups worldwide.