Quantum materials no longer have secrets. This is thanks to the new tool

The team dealing with this problem included representatives of the University of Chicago, the University of Modena, Reggio Emilia and the Argonne National Laboratory. Their combined efforts led to a device that shows how atoms in quantum materials behave when they absorb and emit light.

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The topic has been presented in more detail in: Journal of Chemical Theory and ComputationThe post there suggests that it is about expanding the possibilities of materials testing for quantum technologies. Thanks to modern developments, it has become possible to discover secrets of systems and properties that were beyond reach in the past.

The instrument in question, WEST-TDDFT (Without time-dependent density functional theory) has been tested so far for three semiconductor materials. However, according to its creators, nothing will prevent it from adapting to many others. In the long term, this should lead to the design of materials using so-called qubits as sensors or data storage units.

Quantum materials can be used, for example, in the form of highly efficient sensors

What are qubits anyway? These are the quantum equivalents of classical bits, the latter of which can encode information in either the 0 or 1 state, while qubits can remain in both at the same time. This increases the computational possibilities associated with their use. Because qubits are extremely sensitive to the electrical, optical and magnetic properties of their surroundings, they offer great potential for use as sensors.

But before that can happen, scientists need to better understand how qubits interact with photons. Therefore, as the authors explain, the conditions under which quantum materials absorb and emit light will be key to understanding their functions in quantum applications. Given the methods used so far, it has been impossible, for example, to explain some processes that occur in quantum materials in the excited state. This was particularly evident in the case of large and complex systems.

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Designed by scientists from the United States and Italy, it is a pioneering tool that quickly and efficiently solves equations. This allows you to handle more chips, which was a major limitation in the past. The solution proved effective on both CPU and GPU, and team members used their tool to understand the excited-state properties of point defects in three materials: diamond, silicon carbide, and magnesium oxide. The results showed the usefulness and effectiveness of this solution even for systems consisting of thousands of atoms.