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In the journey of development at the intersection of quantum materials and digital technology, researchers from the U.S. Department of Energy’s (DOE) Argonne National Laboratory, the University of Chicago’s Pritzker School of Molecular Engineering, and the University of Modena and Reggio Emilia in Italy, have unveiled a powerful computational tool. This tool, set to be integrated into the open-source software package WEST, holds the potential to revolutionise the understanding and engineering of materials for quantum technologies.
The Midwest Integrated Centre for Computational Materials (MICCoM), led by the University of Chicago’s Marco Govoni, has been pivotal in creating this computational tool. Known as Without Empty States – Time-Dependent Density Functional Theory (WEST-TDDFT), the tool offers scientists an expanded capability to study the behaviour of atoms within quantum materials when they absorb and emit light.
Giulia Galli, the Liew Family professor of molecular engineering, highlighted the significance of the breakthrough. “What we have done is broaden the ability of scientists to study these materials for quantum technologies. We can now study systems and properties that were really not accessible, on a large scale, in the past,” she stated. Galli, who also holds a joint appointment with Argonne, emphasised the potential impact of this tool in enabling the exploration of previously inaccessible aspects of quantum materials.
Galli’s group demonstrated the accuracy of WEST-TDDFT through the study of three semiconductor-based materials. However, they emphasised that the tool’s application extends across various related materials, showcasing its versatility. Importantly, the software has been developed to operate at scale on different high-performance architectures, showcasing its potential for large-scale applications.
Quantum information, a key focus of this research, revolves around the concept of qubits as the fundamental units of information. Unlike classical computing bits that encode data using only zeros and ones, qubits can exist in superposition states, simultaneously representing zero and one. Studying point defects within materials and their quantum states is crucial for harnessing these defects as qubits for quantum technologies.
Integrating WEST-TDDFT into the MICCoM’s computational arsenal marks a significant stride in understanding how materials absorb and emit light at the atomic level. This knowledge is crucial for manipulating point defects and designing materials utilising qubits as sensors or data storage units. Galli emphasised, “How these materials absorb and emit light is critical to understanding how they function for quantum applications. Light is how you interrogate these materials.”
The computational tool streamlines the complex calculations in solving quantum mechanical equations to determine atomic properties, making them more efficient and accessible. This efficiency is particularly important in dealing with large and complex systems, bringing the study of these materials closer to experimental systems used in laboratories.
The tool’s efficiency is further highlighted by its adaptability to run on central processing units (CPUs) and graphics processing units (GPUs). This versatility allows researchers to study excited state properties of point defects within materials, such as diamond, 4H silicon carbide, and magnesium oxide, even when these systems involve hundreds or thousands of atoms.
Yu Jin, a UChicago graduate student and the first author of the research paper, explained the significance of the efficient approach, stating, “With these methods, we can study the interaction of light with materials in systems that are quite large, meaning that these systems are closer to the experimental systems actually being used in the laboratory.”
Beyond quantum technologies, the MICCoM team behind WEST, including researchers Victor Yu and Marco Govoni, continues to apply and refine the algorithms to study a broader class of materials. The goal is to advance quantum technologies and explore low-power and energy applications.
Govoni summarised the broader implications of their work, saying, “We have found a way to solve the equations describing light emission and absorption more efficiently so that they can be applicable to realistic systems. We showed that the method is both efficient and accurate.”
This research aligns with the overarching objective of the Galli lab to study and design new quantum materials. The potential applications of their findings extend to the design of quantum sensors, with recent results from the lab highlighting the behaviour of spin defects near the surface of a material, a factor critical for the design of quantum sensors relying on spin defects. This research’s confluence of computational advancements and materials science opens new frontiers in exploring quantum technologies, offering unprecedented scientific discovery and technological innovation opportunities.
