A DFT Analysis and Simple Hamiltonian Modeling of a Molecular System Employed for Experimental Evidence of Quantum Teleportation
Radical ion pairs (RIPs) have been used to demonstrate quantum teleportation in molecular systems for applications in quantum information science. Covalent organic donor-acceptor (D-A) molecules can produce RIPs through photo-induced charge transfer and an additional radical (R) molecule makes quantum teleportation possible. We present the electronic structure and analyze charge transfer excited states of a recently studied D-A-R molecular system using density functional theory. The distances between donor-acceptor and donor-radical are about 12.9 Å and 21.9 Å, respectively. The excitation energies are calculated using the perturbative delta-SCF method and agree with other conventional excited-state methods and experimental reference values. Charge transfer energies change with solvent polarity, but we find that due to the ionic nature of triad, even low polarity solvents make a significant change in energies. We discuss the spin ordering energies and the Heisenberg exchange coupling parameters for this D-A-R system. Additionally, a simple Hamiltonian is modelled to work with a basis set optimized for each of the spin orbitals that are part of the spin state teleportation process.
Physics|Computational physics|Computational chemistry
Medina Gonzalez, Pedro Ulises, "A DFT Analysis and Simple Hamiltonian Modeling of a Molecular System Employed for Experimental Evidence of Quantum Teleportation" (2023). ETD Collection for University of Texas, El Paso. AAI30632203.