AB-Initio Solid-State Quantum Materials

As early as the 5th Century B.C., the Greek philosophers Democritus and Leucippus made the first contribution to modern quantum theory: they proposed the notion that all matter is composed of tiny, indivisible “atoms” (from the Greek a- ‘not’ + temnein ‘to cut’), scattered in an infinite void. Two and a half millennia later, we find ourselves at the beginning of the next atomic resolution: it is now becoming possible to design, fabricate, image and measure quantum materials and their properties at the single atomic level. With this MURI program, we propose to make a major advance by developing tools to predict – from first-principles quantum theory – the properties of quantum materials, and then to fabricate, image and measure them at the atomic scale. This “ab-initio” approach would fundamentally change the landscape of solid-state quantum technologies, providing a new level of scientific understanding of quantum materials as well as the tools to produce, image, and control them. For the first time, we will quantitatively link 3D atomic imaging with ab-initio simulations and quantum spectroscopy. These capabilities may also lead to disruptive advances in established industries, such as semiconductor manufacturing.

The proposed objectives will produce a unified framework for the prediction, production, and evaluation of quantum materials. Specific advances include (i) theory tools for ab-initio many-body predictions, simulation and screening of quantum materials; (ii) first-of-a-kind tools to pattern, image, and control quantum materials at the atomic scale. Closing the loop between design, fabrication, and characterization promises break-through advances in solid-state quantum systems for quantum information processing and sensing.


Sept 27, 2018: Kickoff meeting at MIT