Efficient simulations with electronic open boundaries

We present a reformulation of the hairy-probe method for introducing electronic open boundaries that is appropriate for steady-state calculations involving nonorthogonal atomic basis sets. As a check on the correctness of the method we investigate a perfect atomic wire of Cu atoms and a perfect nonorthogonal chain of H atoms. For both atom chains we find that the conductance has a value of exactly one quantum unit and that this is rather insensitive to the strength of coupling of the probes to the system, provided values of the coupling are of the same order as the mean interlevel spacing of the system without probes. For the Cu atom chain we find in addition that away from the regions with probes attached, the potential in the wire is uniform, while within them it follows a predicted exponential variation with position. We then apply the method to an initial investigation of the suitability of graphene as a contact material for molecular electronics. We perform calculations on a carbon nanoribbon to determine the correct coupling strength of the probes to the graphene and obtain a conductance of about two quantum units corresponding to two bands crossing the Fermi surface. We then compute the current through a benzene molecule attached to two graphene contacts and find only a very weak current because of the disruption of the π conjugation by the covalent bond between the benzene and the graphene. In all cases we find that very strong or weak probe couplings suppress the current.

Circuit-aware design of energy-efficient massive MIMO systems

Densification is a key to greater throughput in cellular networks. The full potential of coordinated multipoint (CoMP) can be realized by massive multiple-input multiple-output (MIMO) systems, where each base station (BS) has very many antennas. However, the improved throughput comes at the price of more infrastructure; hardware cost and circuit power consumption scale linearly/affinely with the number of antennas. In this paper, we show that one can make the circuit power increase with only the square root of the number of antennas by circuit-aware system design. To this end, we derive achievable user rates for a system model with hardware imperfections and show how the level of imperfections can be gradually increased while maintaining high throughput. The connection between this scaling law and the circuit power consumption is established for different circuits at the BS.