Computational predictions of energy materials using density functional theory

In the search for new functional materials, quantum mechanics is an exciting starting point. The fundamental laws that govern the behaviour of electrons have the possibility, at the other end of the scale, to predict the performance of a material for a targeted application. In some cases, this is achievable using density functional theory (DFT). In this Review, we highlight DFT studies predicting energy-related materials that were subsequently confirmed experimentally. The attributes and limitations of DFT for the computational design of materials for lithium-ion batteries, hydrogen production and storage materials, superconductors, photovoltaics and thermoelectric materials are discussed. In the future, we expect that the accuracy of DFT-based methods will continue to improve and that growth in computing power will enable millions of materials to be virtually screened for specific applications. Thus, these examples represent a first glimpse of what may become a routine and integral step in materials discovery

Functions to map photoelectron distributions in a variety of setups in angle-resolved photoemission spectroscopy

The distribution of photoelectrons acquired in angle-resolved photoemission spectroscopy can be mapped onto energy-momentum space of the Bloch electrons in the crystal. The explicit forms of the mapping function $f$ depend on the configuration of the apparatus as well as on the type of the photoelectron analyzer. We show that the existence of the analytic forms of $f^{\text{-}1}$ is guaranteed in a variety of setups. The variety includes the case when the analyzer is equipped with a photoelectron deflector. Thereby, we provide a demonstrative mapping program implemented by an algorithm that utilizes both $f$ and $f^{\text{-}1}$. The mapping methodology is also usable in other spectroscopic methods such as momentum-resolved electron-energy loss spectroscopy.Comment: Mapping program is open accessed from publisher's sit

Analysis of backward error recovery for concurrent processes with recovery blocks

Three different methods of implementing recovery blocks (RB's). These are the asynchronous, synchronous, and the pseudo recovery point implementations. Pseudo recovery points so that unbounded rollback may be avoided while maintaining process autonomy are proposed. Probabilistic models for analyzing these three methods under standard assumptions in computer performance analysis, i.e., exponential distributions for related random variables were developed. The interval between two successive recovery lines for asynchronous RB's mean loss in computation power for the synchronized method, and additional overhead and rollback distance in case PRP's are used were estimated

Integrated analysis of error detection and recovery

An integrated modeling and analysis of error detection and recovery is presented. When fault latency and/or error latency exist, the system may suffer from multiple faults or error propagations which seriously deteriorate the fault-tolerant capability. Several detection models that enable analysis of the effect of detection mechanisms on the subsequent error handling operations and the overall system reliability were developed. Following detection of the faulty unit and reconfiguration of the system, the contaminated processes or tasks have to be recovered. The strategies of error recovery employed depend on the detection mechanisms and the available redundancy. Several recovery methods including the rollback recovery are considered. The recovery overhead is evaluated as an index of the capabilities of the detection and reconfiguration mechanisms

The potential (iz)^m generates real eigenvalues only, under symmetric rapid decay conditions

We consider the eigenvalue problems -u"(z) +/- (iz)^m u(z) = lambda u(z), m >= 3, under every rapid decay boundary condition that is symmetric with respect to the imaginary axis in the complex z-plane. We prove that the eigenvalues lambda are all positive real.Comment: 23 pages and 1 figur

Optical properties of the charge-density-wave polychalcogenide compounds R2R_2Te5_5 (RR=Nd, Sm and Gd)

We investigate the rare-earth polychalcogenide $R_2$Te$_5$ ($R$=Nd, Sm and Gd) charge-density-wave (CDW) compounds by optical methods. From the absorption spectrum we extract the excitation energy of the CDW gap and estimate the fraction of the Fermi surface which is gapped by the formation of the CDW condensate. In analogy to previous findings on the related $R$Te$_n$ (n=2 and 3) families, we establish the progressive closing of the CDW gap and the moderate enhancement of the metallic component upon chemically compressing the lattice

Technical note: Absorption aerosol optical depth components from AERONET observations of mixed dust plumes

© Author(s) 2019.Absorption aerosol optical depth (AAOD) as obtained from sun–sky photometer measurements provides a measure of the light-absorbing properties of the columnar aerosol loading. However, it is not an unambiguous aerosol-type-specific parameter, particularly if several types of absorbing aerosols, for instance black carbon (BC) and mineral dust, are present in a mixed aerosol plume. The contribution of mineral dust to total aerosol light absorption is particularly important at UV wavelengths. In this study we refine a lidar-based technique applied to the separation of dust and non-dust aerosol types for the use with Aerosol Robotic Network (AERONET) direct sun and inversion products. We extend the methodology to retrieve AAOD related to non-dust aerosol (AAODnd) and BC (AAODBC). We test the method at selected AERONET sites that are frequently affected by aerosol plumes that contain a mixture of Saharan or Asian mineral dust and biomass-burning smoke or anthropogenic pollution, respectively. We find that aerosol optical depth (AOD) related to mineral dust as obtained with our methodology is frequently smaller than coarse-mode AOD. This suggests that the latter is not an ideal proxy for estimating the contribution of mineral dust to mixed dust plumes. We present the results of the AAODBC retrieval for the selected AERONET sites and compare them to coincident values provided in the Copernicus Atmosphere Monitoring System aerosol reanalysis.We find that modelled and AERONET AAODBC are most consistent for Asian sites or at Saharan sites with strong local anthropogenic sources.Peer reviewe