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Quantum computing and chemistry
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DOI：10.1016/j.xcrp.2024.102105.png)
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Abstract
En 中文
As the year-to-year gains in speeds of classical computers continue to taper off, computational chemists are increasingly examining quantum computing as a possible route to achieve greater computational performance. Quantum computers, built upon the properties of superposition, interference, and entanglement of quantum bits, offer, in principle, the possibility to outperform classical computers for solving many important classes of problems. In the field of chemistry, quantum algorithm development offers promising propositions for solving classically intractable problems in areas such as electronic structure, chemical quantum dynamics, spectroscopy, and cheminformatics. However, physical implementations of quantum computers are still in their infancy and have yet to outperform classical computers for useful computations. Still, quantum software development for chemistry is a highly active area of research. In this perspective, we summarize recent progress in the areas of quantum computing algorithms, hardware, and software, and we describe the challenges that remain for useful implementations of quantum computing for chemical applications.
Keywords:
COMPUTATIONAL ADVANTAGE
SUPERCONDUCTING QUBITS
ERROR-CORRECTION
DENSITY-MATRIX
DYNAMICS
SPIN
ENTANGLEMENT
EIGENSOLVER
ALGORITHM
STATE
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