Data mining and accelerated electronic structure theory as a tool in the search for new functional materials

Data mining is a recognized predictive tool in a variety of areas ranging from bioinformatics and drug design to crystal structure prediction. In the present study, an electronic structure implementation has been combined with structural data from the Inorganic Crystal Structure Database to generate results for highly accelerated electronic structure calculations of about 22,000 inorganic compounds. It is shown how data mining algorithms employed on the database can identify new functional materials with desired materials properties, resulting in a prediction of 136 novel materials with potential for use as detector materials for ionizing radiation. The methodology behind the automatized ab-initio approach is presented, results are tabulated and a version of the complete database is made available at the internet web site http://gurka.fysik.uu.se/ESP/ (Ref.1).Comment: Project homepage: http://gurka.fysik.uu.se/ESP

Selective nonresonant excitation of vibrational modes in suspended graphene via vibron-plasmon interaction

We theoretically study a doped graphene ribbon suspended over a trench and subject to an ac-electrical field polarized perpendicularly to the graphene plane. In such a system, the external ac-field is coupled to the relatively slow mechanical vibrations via plasmonic oscillations in the isolated graphene sheet. We show that the electrical field generates an effective pumping of the mechanical modes. It is demonstrated that in the case of underdamped plasma oscillation, a peculiar kind of geometrical resonance of the mechanical and plasma oscillations appear. Namely the efficiency of pumping significantly increases when the wave number of the mechanical mode is in close agreement with the wave number of the plasma waves. The intensity of the pumping increases with the wave number of the mode. This phenomenon allows selective actuation of different mechanical modes although the driving field is homogeneous

Pseudo-digital quantum bits

Quantum computers are analog devices; thus they are highly susceptible to accumulative errors arising from classical control electronics. Fast operation--as necessitated by decoherence--makes gating errors very likely. In most current designs for scalable quantum computers it is not possible to satisfy both the requirements of low decoherence errors and low gating errors. Here we introduce a hardware-based technique for pseudo-digital gate operation. We perform self-consistent simulations of semiconductor quantum dots, finding that pseudo-digital techniques reduce operational error rates by more than two orders of magnitude, thus facilitating fast operation.Comment: 4 pages, 3 figure

Estimation of phase noise in oscillators with colored noise sources

In this letter we study the design of algorithms for estimation of phase noise (PN) with colored noise sources. A soft-input maximum a posteriori PN estimator and a modified soft-input extended Kalman smoother are proposed. The performance of the proposed algorithms are compared against those studied in the literature, in terms of mean square error of PN estimation, and symbol error rate of the considered communication system. The comparisons show that considerable performance gains can be achieved by designing estimators that employ correct knowledge of the PN statistics

Capacity of SIMO and MISO Phase-Noise Channels with Common/Separate Oscillators

In multiple antenna systems, phase noise due to instabilities of the radio-frequency (RF) oscillators, acts differently depending on whether the RF circuitries connected to each antenna are driven by separate (independent) local oscillators (SLO) or by a common local oscillator (CLO). In this paper, we investigate the high-SNR capacity of single-input multiple-output (SIMO) and multiple-output single-input (MISO) phase-noise channels for both the CLO and the SLO configurations. Our results show that the first-order term in the high-SNR capacity expansion is the same for all scenarios (SIMO/MISO and SLO/CLO), and equal to $0.5\ln (\rho)$, where $\rho$ stands for the SNR. On the contrary, the second-order term, which we refer to as phase-noise number, turns out to be scenario-dependent. For the SIMO case, the SLO configuration provides a diversity gain, resulting in a larger phase-noise number than for the CLO configuration. For the case of Wiener phase noise, a diversity gain of at least $0.5 \ln(M)$ can be achieved, where $M$ is the number of receive antennas. For the MISO, the CLO configuration yields a higher phase-noise number than the SLO configuration. This is because with the CLO configuration one can obtain a coherent-combining gain through maximum ratio transmission (a.k.a. conjugate beamforming). This gain is unattainable with the SLO configuration.Comment: IEEE Transactions on Communication

Receiver Algorithm based on Differential Signaling for SIMO Phase Noise Channels with Common and Separate Oscillator Configurations

In this paper, a receiver algorithm consisting of differential transmission and a two-stage detection for a single-input multiple-output (SIMO) phase-noise channels is studied. Specifically, the phases of the QAM modulated data symbols are manipulated before transmission in order to make them more immune to the random rotational effects of phase noise. At the receiver, a two-stage detector is implemented, which first detects the amplitude of the transmitted symbols from a nonlinear combination of the received signal amplitudes. Then in the second stage, the detector performs phase detection. The studied signaling method does not require transmission of any known symbols that act as pilots. Furthermore, no phase noise estimator (or a tracker) is needed at the receiver to compensate the effect of phase noise. This considerably reduces the complexity of the receiver structure. Moreover, it is observed that the studied algorithm can be used for the setups where a common local oscillator or separate independent oscillators drive the radio-frequency circuitries connected to each antenna. Due to the differential encoding/decoding of the phase, weighted averaging can be employed at a multi-antenna receiver, allowing for phase noise suppression to leverage the large number of antennas. Hence, we observe that the performance improves by increasing the number of antennas, especially in the separate oscillator case. Further increasing the number of receive antennas results in a performance error floor, which is a function of the quality of the oscillator at the transmitter.Comment: IEEE GLOBECOM 201

Effect of Synchronizing Coordinated Base Stations on Phase Noise Estimation

In this paper, we study the problem of oscillator phase noise (PN) estimation in coordinated multi-point (CoMP) transmission systems. Specifically, we investigate the effect of phase synchronization between coordinated base stations (BSs) on PN estimation at the user receiver (downlink channel). In this respect, the Bayesian Cram\'er-Rao bound for PN estimation is derived which is a function of the level of phase synchronization between the coordinated BSs. Results show that quality of BS synchronization has a significant effect on the PN estimation