Mini-symposium A2 Numerical Simulation of Quantum and Kinetic Problems

In this talk, we present our studies on recent discovered polycyclic aromatic hydrocarbon (PAH) superconductors including alkali-metaldoped picene (C22H14), coronene (C24H12), phenanthrene (C14H10), and dibenzopentacene (C30H18), which might provide route to high Tc superconductors and give hints on novel pairing mechanisms. Systematic computer simulations were carried out so to gain understandings on magnetism and electron correlation in PAH. We model the π-electrons on the carbon atoms of a single molecule by a one-orbital Hubbard model, in which the energy difference ε between carbon atoms with and without hydrogen bonds is taking into account. Our results demonstrate that the spin polarized ground state is realized for charged molecules in the physical parameter regions, which provides a reasonable explanation of local spins observed experimentally. Electron correlation effects are investigated. We also identify a 7K superconducting phase in PAH.