Ab initio extended Hubbard model of short polyenes for efficient quantum computing.

We propose introducing an extended Hubbard Hamiltonian derived via the ab initio downfolding method, which was originally formulated for periodic materials, toward efficient quantum computing of molecular electronic structure calculations. By utilizing this method, the first-principles Hamiltonian of chemical systems can be coarse-grained by eliminating the electronic degrees of freedom in higher energy space and reducing the number of terms of electron repulsion integral from O(N4) to O(N2). Our approach is validated numerically on the vertical excitation energies and excitation characters of ethylene, butadiene, and hexatriene.

Novel Fe-Based Superconductor LaFe_{2}As_{2} in Comparison with Traditional Pnictides.

The recently discovered Fe-based superconductor (FeBS) LaFe_{2}As_{2} seems to break away from an established pattern that doping an FeBS beyond 0.2e/Fe destroys superconductivity. LaFe_{2}As_{2} has an apparent doping of 0.

Giant thermoelectric power factor in ultrathin FeSe superconductor.

The thermoelectric effect is attracting a renewed interest as a concept for energy harvesting technologies. Nanomaterials have been considered a key to realize efficient thermoelectric conversions owing to the low dimensional charge and phonon transports. In this regard, recently emerging two-dimensional materials could be promising candidates with novel thermoelectric functionalities.

Two-Dome Superconductivity in FeS Induced by a Lifshitz Transition.

Among iron chalcogenide superconductors, FeS can be viewed as a simple, highly compressed relative of FeSe without a nematic phase and with weaker electronic correlations. Under pressure, however, the superconductivity of stoichiometric FeS disappears and reappears, forming two domes. We perform electronic structure and spin fluctuation theory calculations for tetragonal FeS in order to analyze the nature of the superconducting order parameter.

π-electron S = ½ quantum spin-liquid state in an ionic polyaromatic hydrocarbon.

Molecular solids with cooperative electronic properties based purely on π electrons from carbon atoms offer a fertile ground in the search for exotic states of matter, including unconventional superconductivity and quantum magnetism. The field was ignited by reports of high-temperature superconductivity in materials obtained by the reaction of alkali metals with polyaromatic hydrocarbons, such as phenanthrene and picene, but the composition and structure of any compound in this family remained unknown. Here we isolate the binary caesium salts of phenanthrene, Cs(CH) and Cs(CH), to show that they are multiorbital strongly correlated Mott insulators.