2026-04-17T19:16:29Zhttps://recercat.cat/oai/request

oai:recercat.cat:2117/3425972026-01-20T07:02:37Zcom_2072_1033col_2072_452951

Computational chemistry algorithms based on Gaussian basis sets for quantum computers Torras Coloma, Alba Universitat Politècnica de Catalunya. Departament de Física Cojocaru, Crina Martínez Saavedra, José Ramón Àrees temàtiques de la UPC::Enginyeria de la telecomunicació::Telecomunicació òptica::Fotònica Quantum computers Computational chemistry Quantum computing quantum annealing computational chemistry computación cuántica quantum annealing química computacional Ordinadors quàntics Química computacional 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 2020-07-06 Master thesis https://hdl.handle.net/2117/342597 ETSETB-230.153969 eng Restricted access - author's decision application/pdf Universitat Politècnica de Catalunya