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Chinese Science Bulletin

Quantum programming: From theories to implementations

Mingsheng Ying, Yuan Feng, Runyao Duan, YangJia Li, Nengkun Yu

Published May 31, 2012• 12 citations
Publisher
DOI
10.1007/s11434-012-5147-6

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Psi4NumPy demonstrates the use of efficient computational kernels from the open-source Psi4 program through the popular NumPy library for linear algebra in Python to facilitate the rapid development of clear, understandable Python computer code for new quantum chemical methods, while maintaining a relatively low execution time. Using these tools, reference implementations have been created for a number of methods, including self-consistent field (SCF), SCF response, many-body perturbation theory, coupled-cluster theory, configuration interaction, and symmetry-adapted perturbation theory. Furthermore, several reference codes have been integrated into Jupyter notebooks, allowing background, underlying theory, and formula information to be associated with the implementation. Psi4NumPy tools and associated reference implementations can lower the barrier for future development of quantum chemistry methods. These implementations also demonstrate the power of the hybrid C++/Python programming approach employed by the Psi4 program.
The subject of this work is quantum predicative programming -- the study of developing of programs intended for execution on a quantum computer. We look at programming in the context of formal methods of program development, or programming methodology. Our work is based on probabilistic predicative programming, a recent generalisation of the well-established predicative programming. It supports the style of program development in which each programming step is proven correct as it is made. We inherit the advantages of the theory, such as its generality, simple treatment of recursive programs, time and space complexity, and communication. Our theory of quantum programming provides tools to write both classical and quantum specifications, develop quantum programs that implement these specifications, and reason about their comparative time and space complexity all in the same framework.