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QForte: An Efficient State-Vector Emulator and Quantum Algorithms Library for Molecular Electronic Structure.

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We introduce a novel open-source software package QForte, a comprehensive development tool for new quantum simulation algorithms. QForte incorporates functionality for handling molecular Hamiltonians, Fermionic encoding, ansatz construction, time evolution,… Click to show full abstract

We introduce a novel open-source software package QForte, a comprehensive development tool for new quantum simulation algorithms. QForte incorporates functionality for handling molecular Hamiltonians, Fermionic encoding, ansatz construction, time evolution, and state-vector emulation, requiring only a classical electronic structure package as a dependency. QForte also contains black-box implementations of a wide variety of quantum algorithms, including variational and projective quantum eigensolvers, adaptive eigensolvers, quantum imaginary time evolution, and quantum Krylov methods. We highlight two features of QForte: (i) how the Python class structure of QForte enables the facile implementation of new algorithms, and (ii) how existing algorithms can be executed in just a few lines of code.

Keywords: state vector; quantum; qforte; electronic structure; quantum algorithms

Journal Title: Journal of chemical theory and computation
Year Published: 2022

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