Login / Signup

The influence of basis sets and ansatze building to quantum computing in chemistry.

Caio M PortoRene Alfonso NomeNelson H Morgon
Published in: Journal of molecular modeling (2024)
The quantum computing and electronic structure calculations were performed using the Qiskit package from IBM and the PySCF package, respectively. The ansatze were generated using the UCCSD method as implemented in Qiskit, using the basis sets STO-3G, 3-21G, 6-311G(d,p), def2-TZVP, cc-pVDZ, aug-cc-pVDZ, cc-pVTZ, and aug-cc-pVTZ. The operators and the Hamiltonian were mapped using the Jordan-Wigner scheme. The classical optimizer chosen was the simultaneous perturbation stochastic approximation (SPSA). The quantum computers used were the Nairobi and Osaka, with 7 and 127 qubits respectively.
Keyphrases
  • molecular dynamics
  • monte carlo
  • density functional theory
  • energy transfer