Molecular Regional DFT program package, ver. 3 (Tachibana
- M. Senami, K. Ichikawa, K. Doi, P. Szarek, K. Nakamura, A. Tachibana
- Lab., Kyoto University,
Nano electronics materials have been investigated in terms of novel local quantities . We show the importance and availability of these quantities. Particularly, three types of quantities are paid special attention in this work. First one is the polarizability and dielectric constant density tensor. By these quantities, the linear response to the external electric field is investigated in atomic viewpoints. Second one is the spin toque and the zeta force. These quantities clarify the local dynamics of the spin of electrons, i.e., local torque and equation of motion. Therefore, this quantity is extremely useful for, e.g., a field of spintronics. The last one is the local conductivity. This quantity is the linear response of the local electronic current to the external and internal electric fields, which are related to each other by the dielectric constant density.