Resonance Raman spectroscopyResonance Raman spectroscopy (RR spectroscopy or RRS) is a variant of Raman spectroscopy in which the incident photon energy is close in energy to an electronic transition of a compound or material under examination. This similarity in energy (resonance) leads to greatly increased intensity of the Raman scattering of certain vibrational modes, compared to ordinary Raman spectroscopy. Resonance Raman spectroscopy has much greater sensitivity than non-resonance Raman spectroscopy, allowing for the analysis of compounds with inherently weak Raman scattering intensities, or at very low concentrations.
Local-density approximationLocal-density approximations (LDA) are a class of approximations to the exchange–correlation (XC) energy functional in density functional theory (DFT) that depend solely upon the value of the electronic density at each point in space (and not, for example, derivatives of the density or the Kohn–Sham orbitals). Many approaches can yield local approximations to the XC energy. However, overwhelmingly successful local approximations are those that have been derived from the homogeneous electron gas (HEG) model.
Electron densityElectron density or electronic density is the measure of the probability of an electron being present at an infinitesimal element of space surrounding any given point. It is a scalar quantity depending upon three spatial variables and is typically denoted as either or . The density is determined, through definition, by the normalised -electron wavefunction which itself depends upon variables ( spatial and spin coordinates). Conversely, the density determines the wave function modulo up to a phase factor, providing the formal foundation of density functional theory.
Heterogeneous computingHeterogeneous computing refers to systems that use more than one kind of processor or core. These systems gain performance or energy efficiency not just by adding the same type of processors, but by adding dissimilar coprocessors, usually incorporating specialized processing capabilities to handle particular tasks. Usually heterogeneity in the context of computing referred to different instruction-set architectures (ISA), where the main processor has one and other processors have another - usually a very different - architecture (maybe more than one), not just a different microarchitecture (floating point number processing is a special case of this - not usually referred to as heterogeneous).
X-ray spectroscopyX-ray spectroscopy is a general term for several spectroscopic techniques for characterization of materials by using x-ray radiation. When an electron from the inner shell of an atom is excited by the energy of a photon, it moves to a higher energy level. When it returns to the low energy level, the energy which it previously gained by the excitation is emitted as a photon which has a wavelength that is characteristic for the element (there could be several characteristic wavelengths per element).
Computing platformA computing platform or digital platform or software platform is an environment in which a piece of software is executed. It may be the hardware or the operating system (OS), even a web browser and associated application programming interfaces, or other underlying software, as long as the program code is executed with it. Computing platforms have different abstraction levels, including a computer architecture, an OS, or runtime libraries. A computing platform is the stage on which computer programs can run.
X-ray tubeAn X-ray tube is a vacuum tube that converts electrical input power into X-rays. The availability of this controllable source of X-rays created the field of radiography, the imaging of partly opaque objects with penetrating radiation. In contrast to other sources of ionizing radiation, X-rays are only produced as long as the X-ray tube is energized. X-ray tubes are also used in CT scanners, airport luggage scanners, X-ray crystallography, material and structure analysis, and for industrial inspection.
Computational chemistryComputational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids. It is essential because, apart from relatively recent results concerning the hydrogen molecular ion (dihydrogen cation, see references therein for more details), the quantum many-body problem cannot be solved analytically, much less in closed form.
World Wide WebThe World Wide Web (WWW), commonly known as the Web, is an information system enabling information to be shared over the Internet through simplified ways meant to appeal to users beyond IT specialists and hobbyists, as well as documents and other web resources to be accessed over the Internet according to specific rules, the Hypertext Transfer Protocol (HTTP). Documents and downloadable media are made available to the network through web servers and can be accessed by programs such as web browsers.
Web template systemA web template system in web publishing allows web designers and developers work with web templates to automatically generate custom web pages, such as the results from a search. This reuses static web page elements while defining dynamic elements based on web request parameters. Web templates support static content, providing basic structure and appearance. Developers can implement templates from content management systems, web application frameworks, and HTML editors.
X-ray generatorAn X-ray generator is a device that produces X-rays. Together with an X-ray detector, it is commonly used in a variety of applications including medicine, X-ray fluorescence, electronic assembly inspection, and measurement of material thickness in manufacturing operations. In medical applications, X-ray generators are used by radiographers to acquire x-ray images of the internal structures (e.g., bones) of living organisms, and also in sterilization. An X-ray generator generally contains an X-ray tube to produce the X-rays.
Cloud computingCloud computing is the on-demand availability of computer system resources, especially data storage (cloud storage) and computing power, without direct active management by the user. Large clouds often have functions distributed over multiple locations, each of which is a data center. Cloud computing relies on sharing of resources to achieve coherence and typically uses a pay-as-you-go model, which can help in reducing capital expenses but may also lead to unexpected operating expenses for users.
