QForte: an efficient state simulator and quantum algorithms library for molecular electronic structure

Nicholas H. Stair; Francesco A. Evangelista

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arXiv · 2108.04413

QForte: an efficient state simulator and quantum algorithms library for molecular electronic structure

Nicholas H. Stair·Francesco A. Evangelista

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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 simulation, requiring only a classical electronic structure package as a dependency. QForte also contains black-box implementations of a wide variety of quantum algorithms including (but not limited to): variational and projective quantum eigensolvers, adaptive eigensolvers, quantum imaginary time evolution, quantum Krylov methods, and quantum phase estimation. 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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Nicholas H. Stair, Francesco A. Evangelista. 2021-08-10. QForte: an efficient state simulator and quantum algorithms library for molecular electronic structure. https://arxiv.org/abs/2108.04413

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