Electronic levels and electrical response of periodic molecular structures from plane-wave orbital-dependent calculations

Plane-wave electronic-structure predictions based upon orbital-dependent density-functional theory (OD-DFT) approximations, such as hybrid density-functional methods and self-interaction density-functional corrections, are severely affected by computational inaccuracies in evaluating electron interactions in the plane-wave representation. These errors arise from divergence singularities in the plane-wave summation of electrostatic and exchange interaction contributions. Auxiliary-function corrections are reciprocal-space countercharge corrections that cancel plane-wave singularities through the addition of an auxiliary function to the point-charge electrostatic kernel that enters into the expression of interaction terms. At variance with real-space countercharge corrections that are employed in the context of density-functional theory (DFT), reciprocal-space corrections are computationally inexpensive, making them suited to more demanding OD-DFT calculations. Nevertheless, there exists much freedom in the choice of auxiliary functions and various definitions result in different levels of performance in eliminating plane-wave inaccuracies. In this work, we derive exact point-charge auxiliary functions for the description of molecular structures of arbitrary translational symmetry, including the yet unaddressed one-dimensional case. In addition, we provide a critical assessment of different reciprocal-space countercharge corrections and demonstrate the improved accuracy of point-charge auxiliary functions in predicting the electronic levels and electrical response of conjugated polymers from plane-wave OD-DFT calculations.Comment: 11 pages, 7 figure

Solving Vlasov Equations Using NRxx Method

In this paper, we propose a moment method to numerically solve the Vlasov equations using the framework of the NRxx method developed in [6, 8, 7] for the Boltzmann equation. Due to the same convection term of the Boltzmann equation and the Vlasov equation, it is very convenient to use the moment expansion in the NRxx method to approximate the distribution function in the Vlasov equations. The moment closure recently presented in [5] is applied to achieve the globally hyperbolicity so that the local well-posedness of the moment system is attained. This makes our simulations using high order moment expansion accessible in the case of the distribution far away from the equilibrium which appears very often in the solution of the Vlasov equations. With the moment expansion of the distribution function, the acceleration in the velocity space results in an ordinary differential system of the macroscopic velocity, thus is easy to be handled. The numerical method we developed can keep both the mass and the momentum conserved. We carry out the simulations of both the Vlasov-Poisson equations and the Vlasov-Poisson-BGK equations to study the linear Landau damping. The numerical convergence is exhibited in terms of the moment number and the spatial grid size, respectively. The variation of discretized energy as well as the dependence of the recurrence time on moment order is investigated. The linear Landau damping is well captured for different wave numbers and collision frequencies. We find that the Landau damping rate linearly and monotonically converges in the spatial grid size. The results are in perfect agreement with the theoretic data in the collisionless case

Metastable decoherence-free subspaces and electromagnetically induced transparency in interacting many-body systems

We investigate the dynamics of a generic interacting many-body system under conditions of electromagnetically induced transparency (EIT). This problem is of current relevance due to its connection to non-linear optical media realized by Rydberg atoms. In an interacting system the structure of the dynamics and the approach to the stationary state becomes far more complex than in the case of conventional EIT. In particular, we discuss the emergence of a metastable decoherence free subspace, whose dimension for a single Rydberg excitation grows linearly in the number of atoms. On approach to stationarity this leads to a slow dynamics which renders the typical assumption of fast relaxation invalid. We derive analytically the effective non-equilibrium dynamics in the decoherence free subspace which features coherent and dissipative two-body interactions. We discuss the use of this scenario for the preparation of collective entangled dark states and the realization of general unitary dynamics within the spin-wave subspace.Comment: 13 pages, 3 figure

Electrical Transport Properties of Multilayered Single-Walled Carbon Nanotube Films

An improved layer-by-layer vacuum filtration method was adopted for the fabrication of single-walled carbon nanotube (SWCNT) films aiming at a series of SWCNT films with controllable thickness and density. The electrical transport properties of the multilayered SWCNT films have been investigated. With the constant film density, the decrease of the layer number of the SWCNT film results in an increase of the temperature coefficient of resistance (TCR). SWCNT film with 95% metallic nanotubes has shown a lower TCR than that of the SWCNT films with a low percentage of metallic nanotubes. The effect of thermal annealing and subsequent acid (HNO3) treatment on the electrical properties of the SWCNT films has also been investigated

A quick-response real-time stepping stone detection scheme

Stepping stone attacks are often used by network intruders to hide their identities. To detect and block stepping stone attacks, a stepping stone detection scheme should be able to correctly identify a stepping-stone in a very short time and in real-time. However, the majority of past research has failed to indicate how long or how many packets it takes for the monitor to detect a stepping stone. In this paper, we propose a novel quick-response real-time stepping stones detection scheme which is based on packet delay properties. Our experiments show that it can identify a stepping stone within 20 seconds which includes false positives and false negatives of less than 3%

Donor and acceptor levels of organic photovoltaic compounds from first principles

Accurate and efficient approaches to predict the optical properties of organic semiconducting compounds could accelerate the search for efficient organic photovoltaic materials. Nevertheless, predicting the optical properties of organic semiconductors has been plagued by the inaccuracy or computational cost of conventional first-principles calculations. In this work, we demonstrate that orbital-dependent density-functional theory based upon Koopmans' condition [Phys. Rev. B 82, 115121 (2010)] is apt at describing donor and acceptor levels for a wide variety of organic molecules, clusters, and oligomers within a few tenths of an electron-volt relative to experiment, which is comparable to the predictive performance of many-body perturbation theory methods at a fraction of the computational cost.Comment: 13 pages, 11 figure