Density Functional Model for Nondynamic and Strong Correlation

A single-term density functional model for nondynamic and strong correlation is presented, based on single-determinant Kohn-Sham density functional theory. It is derived from modeling the adiabatic connection and contains only two nonlinear empirical parameters. Preliminary tests show that the model recovers majority of nondynamic correlation during a molecular dissociation and at the same time performs reasonably for atomization energies. It demonstrates the feasibility of developing DFT functionals for nondynamic and strong correlation within the single-determinant KS scheme.Comment: Journal of Chemical Theory and Computation, 201

Low-power methods of power sensing and frequency detection for wideband vibration energy harvesting

Power maximisation techniques in wideband vibration energy harvesting typically require the periodic sensing of input power or excitation frequency. This paper presents low- power circuits and sensing methods to obtain this information. First, an excitation frequency measurement circuit is presented that permits a reduced timer run-time compared to reported methods. Second, a power sensing method is presented, which extends the measurement range of reported techniques by adapting to the levels of the available power. Experimental results for the frequency measurement circuit tested in the range 35-51 Hz show a power consumption of 3.7 μW. The power-sensing technique is experimentally validated over a power range of 370690 μW, and its power consumption is 7.5 μW

Inductive power transfer for on-body sensors defining a design space for safe, wirelessly powered on-body health sensors

Pervasive Health: 9th International Conference on Pervasive Computing Technologies for Healthcare, 20-23 May 2015, Istanbul, TurkeyDesigners of on-body health sensing devices face a difficult choice. They must either minimise the power consumption of devices, which in reality means reducing the sensing capabilities, or build devices that require regular battery changes or recharging. Both options limit the effectiveness of devices. Here we investigate an alternative. This paper presents a method of designing safe, wireless, inductive power transfer into on-body sensor products. This approach can produce sensing devices that can be worn for longer durations without the need for human intervention, whilst also having greater sensing and data capture capabilities. The paper addresses significant challenges in achieving this aim, in particular: device safety, sufficient power transfer, and human factors regarding device geometry. We show how to develop a device that meets stringent international safety guidelines for electromagnetic energy on the body and describe a design space that allows designers to make trade-offs that balance power transfer with other constraints, e.g. size and bulk, that affect the wearability of devices. Finally we describe a rapid experimental method to investigate the optimal placement of on-body devices and the actual versus theoretical power transfer for on-body, inductively powered devices. EPSR

A Flexible 2.45-GHz Power Harvesting Wristband with Net System Output from -24.3 dBm of RF Power

This is the final version. Available from IEEE via the DOI in this recordThis paper presents a flexible 2.45-GHz wireless power harvesting wristband that generates a net dc output from a -24.3-dBm RF input. This is the lowest reported system sensitivity for systems comprising a rectenna and impedance-matching power management. A complete system has been implemented comprising: a fabric antenna, a rectifier on rigid substrate, a contactless electrical connection between rigid and flexible subsystems, and power electronics impedance matching. Various fabric and flexible materials are electrically characterized at 2.45 GHz using the two-line and the T-resonator methods. Selected materials are used to design an all-textile antenna, which demonstrates a radiation efficiency above 62% on a phantom irrespective of location, and a stable radiation pattern. The rectifier, designed on a rigid substrate, shows a best-in-class efficiency of 33.6% at -20 dBm. A reliable, efficient, and wideband contactless connection between the fabric antenna and the rectifier is created using broadside-coupled microstrip lines, with an insertion loss below 1 dB from 1.8 to over 10 GHz. A self-powered boost converter with a quiescent current of 150 nA matches the rectenna output with a matching efficiency above 95%. The maximum end-to-end efficiency is 28.7% at -7 dBm. The wristband harvester demonstrates net positive energy harvesting from -24.3 dBm, a 7.3-dB improvement on the state of the art.Engineering and Physical Sciences Research Council (EPSRC

A Flexible 2.45-GHz Power Harvesting Wristband with Net System Output from -24.3 dBm of RF Power

This paper presents a flexible 2.45-GHz wireless power harvesting wristband that generates a net dc output from a -24.3-dBm RF input. This is the lowest reported system sensitivity for systems comprising a rectenna and impedance-matching power management. A complete system has been implemented comprising: a fabric antenna, a rectifier on rigid substrate, a contactless electrical connection between rigid and flexible subsystems, and power electronics impedance matching. Various fabric and flexible materials are electrically characterized at 2.45 GHz using the two-line and the T-resonator methods. Selected materials are used to design an all-textile antenna, which demonstrates a radiation efficiency above 62% on a phantom irrespective of location, and a stable radiation pattern. The rectifier, designed on a rigid substrate, shows a best-in-class efficiency of 33.6% at -20 dBm. A reliable, efficient, and wideband contactless connection between the fabric antenna and the rectifier is created using broadside-coupled microstrip lines, with an insertion loss below 1 dB from 1.8 to over 10 GHz. A self-powered boost converter with a quiescent current of 150 nA matches the rectenna output with a matching efficiency above 95%. The maximum end-to-end efficiency is 28.7% at -7 dBm. The wristband harvester demonstrates net positive energy harvesting from -24.3 dBm, a 7.3-dB improvement on the state of the art.</p

Spin Resolution of the Electron-Gas Correlation Energy: Positive same-spin contribution

The negative correlation energy per particle of a uniform electron gas of density parameter $r_s$ and spin polarization $\zeta$ is well known, but its spin resolution into up-down, up-up, and down-down contributions is not. Widely-used estimates are incorrect, and hamper the development of reliable density functionals and pair distribution functions. For the spin resolution, we present interpolations between high- and low-density limits that agree with available Quantum Monte Carlo data. In the low-density limit for $\zeta = 0$, we find that the same-spin correlation energy is unexpectedly positive, and we explain why. We also estimate the up and down contributions to the kinetic energy of correlation.Comment: new version, to appear in PRB Rapid Communicatio

Evaluation of Exchange-Correlation Energy, Potential, and Stress

We describe a method for calculating the exchange and correlation (XC) contributions to the total energy, effective potential, and stress tensor in the generalized gradient approximation. We avoid using the analytical expressions for the functional derivatives of E_xc*rho, which depend on discontinuous second-order derivatives of the electron density rho. Instead, we first approximate E_xc by its integral in a real space grid, and then we evaluate its partial derivatives with respect to the density at the grid points. This ensures the exact consistency between the calculated total energy, potential, and stress, and it avoids the need of second-order derivatives. We show a few applications of the method, which requires only the value of the (spin) electron density in a grid (possibly nonuniform) and returns a conventional (local) XC potential.Comment: 7 pages, 3 figure

Libxc: a library of exchange and correlation functionals for density functional theory

The central quantity of density functional theory is the so-called exchange-correlation functional. This quantity encompasses all non-trivial many-body effects of the ground-state and has to be approximated in any practical application of the theory. For the past 50 years, hundreds of such approximations have appeared, with many successfully persisting in the electronic structure community and literature. Here, we present a library that contains routines to evaluate many of these functionals (around 180) and their derivatives.Comment: 15 page

Analytic structure factors and pair-correlation functions for the unpolarized homogeneous electron gas

We propose a simple and accurate model for the electron static structure factors (and corresponding pair-correlation functions) of the 3D unpolarized homogeneous electron gas. Our spin-resolved pair-correlation function is built up with a combination of analytic constraints and fitting procedures to quantum Monte Carlo data, and, in comparison to previous attempts (i) fulfills more known integral and differential properties of the exact pair-correlation function, (ii) is analytic both in real and in reciprocal space, and (iii) accurately interpolates the newest, extensive diffusion-Monte Carlo data of Ortiz, Harris and Ballone [Phys. Rev. Lett. 82, 5317 (1999)]. This can be of interest for the study of electron correlations of real materials and for the construction of new exchange and correlation energy density functionals.Comment: 14 pages, 5 figures, submitted to Phys. Rev.