What is it about?
Minimum-essential quantum circuits for simulating chemical reactions on quantum computers with first quantization are given, i.e., circuits for initial-state preparation, thermal excitation as a typical and essential excitation, time evolution, and arithmetic and square-root operations.
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Why is it important?
When new research is started, an overall understanding is needed. This paper gives us an overall understanding about simulating chemical reactions on quantum computers with first quantization. In addition, the paper shows that chemical reactions should be simulated in two different ways. One is to simulate the whole electronic state, and the other is to simulate spin orbitals, which are important in chemistry. This is related to that quantum computers allow only one measurement in one execution. We cannot deduce the characteristics of spin orbitals only from the simulated result associated with the whole electronic state. This aspect and other points are described in the paper.
Perspectives
Simulating chemical reactions with first quantization is a genuine topic in quantum computation. However, just developing quantum machines alone is not sufficient to achieve such simulations. We need originality and ingenuity in how to use quantum computers, as was shown in the historical development of classical computers. This paper provides the starting point and foundation for this perspective.
Tatsuya Tomaru
Kabushiki Kaisha Hitachi Seisakusho
Read the Original
This page is a summary of: Chemical reaction simulator on quantum computers by first quantization—Basic treatment: Theoretical, AIP Advances, December 2024, American Institute of Physics,
DOI: 10.1063/5.0239980.
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