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DOE OSTI · 1867579

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

Stair, Nicholas H.·Evangelista, Francesco A.
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Abstract

Here, 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.

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Stair, Nicholas H., Evangelista, Francesco A.. 2022-02-22. QForte: An Efficient State-Vector Emulator and Quantum Algorithms Library for Molecular Electronic Structure. https://doi.org/10.1021/acs.jctc.1c01155

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