Terahertz (THz) absorption of biotin was simulated using the first principle and the density functional theory (DFT) both in the harmonic approximation and with corrections for the anharmonicity. Anharmonicity corrections were calculated using two different approaches. First, the perturbation theory-based first principle calculations were performed to include third- and fourth-order anharmonicity corrections in atomic displacements to harmonic vibrational states. Second, the atom-centered density matrix propagation molecular dynamics model that provides a good energy conservation was used to calculate the atomic trajectories, velocities, and a dipole moment time history of biotin at low and room temperatures. Predicted low-THz lines agree well with the experimental spectra. The influence of the polyethylene (PE) matrix embedment on the THz spectra of biotin at the nanoscale was studied using the developed hybrid DFT/molecular mechanical approach. While PE is almost transparent at THz frequencies, additional low-THz lines are predicted in the biotin/PE system, which reflects a dynamic interaction between biotin and a surrounding PE cavity.

In recent years, the field of terahertz (THz) science and technology has entered a completely new phase of unprecedented expansion that is generating ever growing levels of broad-based international attention. In particular,there have been important advances in state-of-the-art THz technology and very enthusiastic growth in research activities associated with related scientific and industrial applications. One can legitimately argue that the potential payoffs of THz sensing and imaging (THz S&I) to application areas such as defense, security, biology and medicine are the major drivers of this new phenomenon. However, there remain major science and technology "gaps" in the THz regime that must be reconciled before many of the perceived payoffs ever become realizable. Therefore, it is natural to ask the question "Is now the time for THz?" or rather, are these recent events just a repeat of previous cycles in THz overenthusiasm that have been witnessed during the last century? The main goal of this paper is to consider some of the most promising THz S&I applications within the specific context of their particular science and technology challenges in an attempt to credibly judge (or speculate on) their future potential.

This paper investigates the problem of specifying and implementing physical boundary conditions for the Monte Carlo (MC) simulation of electron dynamics in semiconductor devices. The goal of this work is to establish an accurate and efficient ohmic boundary condition scheme for use in characterizing realistic device structures. In this work, three distinct physical models for specifying the boundary electrons at the ideal ohmic contacts of an N/sup +/-N-N/sup +/ GaAs Ballistic diode structure are investigated. This study demonstrates that a displaced Maxwellian scheme, which allows for an electron ensemble with momentum space displacement and random spread, presents definite computational advantages when one is interested in resolving asymmetries in the electron distribution function throughout the semiconductor device structure.>