Fashion design in a multicultural space

The collective monograph contains the results of the synthesis of theoretical materials, as well as the authors` applied research developments on the design of the clothes of different assortment and purpose, made from different materials considering the modern scientific methods

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

DFTB+ is a versatile community developed open source software package offering fast and efficient methods for carrying out atomistic quantum mechanical simulations. By implementing various methods approximating density functional theory (DFT), such as the density functional based tight binding (DFTB) and the extended tight binding method, it enables simulations of large systems and long timescales with reasonable accuracy while being considerably faster for typical simulations than the respective ab initio methods. Based on the DFTB framework, it additionally offers approximated versions of various DFT extensions including hybrid functionals, time dependent formalism for treating excited systems, electron transport using non-equilibrium Green's functions, and many more. DFTB+ can be used as a user-friendly standalone application in addition to being embedded into other software packages as a library or acting as a calculation-server accessed by socket communication. We give an overview of the recently developed capabilities of the DFTB+ code, demonstrating with a few use case examples, discuss the strengths and weaknesses of the various features, and also discuss on-going developments and possible future perspectives

Spin Transistor Action from Hidden Onsager Reciprocity

We investigate generic Hamiltonians for confined electrons with weak inhomogeneous spin-orbit coupling. Using a local gauge transformation we show how the SU(2) Hamiltonian structure reduces to a U(1)×U(1) structure for spinless fermions in a fictitious orbital magnetic field, to leading order in the spin-orbit strength. Using an Onsager relation, we further show how the resulting spin conductance vanishes in a two-terminal setup, and how it is turned on by either weakly breaking time-reversal symmetry or opening additional transport terminals, thus allowing one to switch the generated spin current on or off. We numerically check our theory for mesoscopic cavities as well as Aharonov-Bohm rings

Extensions of the Time-Dependent Density Functional Based Tight-Binding Approach

The time-dependent density functional based tight-binding (TD-DFTB) approach is generalized to account for fractional occupations. In addition, an on-site correction leads to marked qualitative and quantitative improvements over the original method. Especially, the known failure of TD-DFTB for the description of σ → π* and <i>n</i> → π* excitations is overcome. Benchmark calculations on a large set of organic molecules also indicate a better description of triplet states. The accuracy of the revised TD-DFTB method is found to be similar to first principles TD-DFT calculations at a highly reduced computational cost. As a side issue, we also discuss the generalization of the TD-DFTB method to spin-polarized systems. In contrast to an earlier study, we obtain a formalism that is fully consistent with the use of local exchange-correlation functionals in the ground state DFTB method

Extensions of the time-dependent density functional based tight-binding approach

The time-dependent density functional based tight-binding (TD-DFTB) approach is generalized to account for fractional occupations. In addition, an on-site correction leads to marked qualitative and quantitative improvements over the original method. Especially, the known failure of TD-DFTB for the description of \sigma -> \pi* and n -> \pi* excitations is overcome. Benchmark calculations on a large set of organic molecules also indicate a better description of triplet states. The accuracy of the revised TD-DFTB method is found to be similar to first principles TD-DFT calculations at a highly reduced computational cost. As a side issue, we also discuss the generalization of the TD-DFTB method to spin-polarized systems. In contrast to an earlier study [Trani et al., JCTC 7 3304 (2011)], we obtain a formalism that is fully consistent with the use of local exchange-correlation functionals in the ground state DFTB method