Computational chemistry algorithms based on Gaussian basis sets for quantum computers

Abstract

En col·laboració amb la Universitat Autònoma de Barcelona (UAB) i la Universitat de Barcelona (UB)

Quantum annealers are ideal platforms for the efficient resolution of optimization problems, such as those that arise in areas as chemical computing when studying the properties of the ground state of molecules. In this paper, we propose an algorithm for calculating the ground state of molecules relying on Gaussian basis sets, a technique used by classical algorithms due to its great computational simplicity. The algorithm provides accurate results for small molecules such as H2 or LiH and, although using a direct product wave function, it scales polynomially with the dimension of the system and linearly with the number of qubits per coefficient