Modeling charge density variations in molecular crystals

Charge Transfer in Molecular Crystals.

Modeling Magnetic Field in Heavy ion Collisions Using Two Different Nuclear Charge Density Distributions

By studying the properties of matter during heavy-ion collisions, a better understanding of the Quark-Gluon plasma is possible. One of the main areas of this study is the calculation of the magnetic field, particularly how the values of conductivity affects this field and how the field strength changes with proper time. In matching the theoretical calculations with results obtained in lab, two diffe...

Frenkel versus charge-transfer exciton dispersion in molecular crystals

Pierluigi Cudazzo,1,2,* Matteo Gatti,1,2,3,4 Angel Rubio,1,2,5 and Francesco Sottile2,3 1Nano-Bio Spectroscopy Group, Departamento Fı́sica de Materiales, Universidad del Paı́s Vasco, Centro de Fı́sica de Materiales CSIC-UPV/EHU-MPC and DIPC, Avenida Tolosa 72, E-20018 San Sebastián, Spain 2European Theoretical Spectroscopy Facility (ETSF) 3Laboratoire des Solides Irradiés, École Polytechnique, CNR...

Superconductivity mediated by charge fluctuations in layered molecular crystals.

We consider the competition between superconducting, charge ordered, and metallic phases in layered molecular crystals with the theta and beta(") structures. Applying slave-boson theory to the relevant extended Hubbard model, we show that the superconductivity is mediated by charge fluctuations and the Cooper pairs have d(xy) symmetry. This is in contrast to the kappa-(BEDT-TTF)(2)X family, for...

Accurate Modeling of Organic Molecular Crystals by Dispersion-Corrected Density Functional Tight Binding (DFTB).

The ambitious goal of organic crystal structure prediction challenges theoretical methods regarding their accuracy and efficiency. Dispersion-corrected density functional theory (DFT-D) in principle is applicable, but the computational demands, for example, to compute a huge number of polymorphs, are too high. Here, we demonstrate that this task can be carried out by a dispersion-corrected dens...