Miniscule defects within materials - such as a missing or substituted atom in the structured lattice of a crystal - can take on quantum states and be used as qubits. Unlike the bits used in classical computing, which use only 0s and 1s to encode data, qubits can also exist in states of superposition, representing both 0 and 1 simultaneously. The fundamental units of information underlying new, powerful quantum technologies are qubits. The building blocks of quantum information Subscribe to Technology Networks’ daily newsletter, delivering breaking science news straight to your inbox every day. Galli’s group showed the accuracy of the tool, known as WEST-TDDFT (Without Empty States - Time-Dependent Density Functional Theory), in studying three different semiconductor-based materials but said it can be applied to a wide range of related materials and the software that has been developed can run at scale on multiple high-performance architectures. “We can now study systems and properties that were really not accessible, on a large scale, in the past.” “What we’ve done is broaden the ability of scientists to study these materials for quantum technologies,” said Giulia Galli, Liew Family Professor of Molecular Engineering and senior author of the paper, published in Journal of Chemical Theory and Computation. ![]() ![]() Marco Govoni, and it helps scientists better understand and engineer new materials for quantum technologies. The tool will be released as part of the open-source software package WEST, developed within the Midwest Integrated Center for Computational Materials (MICCoM) by a team led by Prof. Researchers at the University of Chicago’s Pritzker School of Molecular Engineering (PME), Argonne National Laboratory, and the University of Modena and Reggio Emilia have developed a new computational tool to describe how the atoms within quantum materials behave when they absorb and emit light.
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