Publication
Advanced capabilities for materials modelling with QUANTUM ESPRESSO
Related concepts (23)
Open-source governance
Open-source governance (also known as open governance and open politics) is a political philosophy which advocates the application of the philosophies of the open-source and open-content movements to democratic principles to enable any interested citizen to add to the creation of policy, as with a wiki document. Legislation is democratically opened to the general citizenry, employing their collective wisdom to benefit the decision-making process and improve democracy. Theories on how to constrain, limit or enable this participation vary.
Perturbation theory
In mathematics and applied mathematics, perturbation theory comprises methods for finding an approximate solution to a problem, by starting from the exact solution of a related, simpler problem. A critical feature of the technique is a middle step that breaks the problem into "solvable" and "perturbative" parts. In perturbation theory, the solution is expressed as a power series in a small parameter . The first term is the known solution to the solvable problem. Successive terms in the series at higher powers of usually become smaller.
Basis set (chemistry)
In theoretical and computational chemistry, a basis set is a set of functions (called basis functions) that is used to represent the electronic wave function in the Hartree–Fock method or density-functional theory in order to turn the partial differential equations of the model into algebraic equations suitable for efficient implementation on a computer. The use of basis sets is equivalent to the use of an approximate resolution of the identity: the orbitals are expanded within the basis set as a linear combination of the basis functions , where the expansion coefficients are given by .
Many-body problem
The many-body problem is a general name for a vast category of physical problems pertaining to the properties of microscopic systems made of many interacting particles. Microscopic here implies that quantum mechanics has to be used to provide an accurate description of the system. Many can be anywhere from three to infinity (in the case of a practically infinite, homogeneous or periodic system, such as a crystal), although three- and four-body systems can be treated by specific means (respectively the Faddeev and Faddeev–Yakubovsky equations) and are thus sometimes separately classified as few-body systems.
Electron density
Electron 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.
Electronic music
Electronic music is a genre of music that employs electronic musical instruments, digital instruments, or circuitry-based music technology in its creation. It includes both music made using electronic and electromechanical means (electroacoustic music). Pure electronic instruments depended entirely on circuitry-based sound generation, for instance using devices such as an electronic oscillator, theremin, or synthesizer. Electromechanical instruments can have mechanical parts such as strings, hammers, and electric elements including magnetic pickups, power amplifiers and loudspeakers.
Electronic dance music
Electronic dance music (EDM), also known as dance music, club music, or simply dance, is a broad range of percussive electronic music genres made largely for nightclubs, raves, and festivals. It is generally produced for playback by DJs who create seamless selections of tracks, called a DJ mix, by segueing from one recording to another. EDM producers also perform their music live in a concert or festival setting in what is sometimes called a live PA.
Local-density approximation
Local-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.
MediaWiki
MediaWiki is free and open-source wiki software originally developed by Magnus Manske for use on Wikipedia on January 25, 2002 and further improved by Lee Daniel Crocker, after which it has since been coordinated by the Wikimedia Foundation. It powers most websites hosted by the Foundation including Wikipedia, Wiktionary, Wikimedia Commons, Wikiquote, Meta-Wiki and Wikidata, which define a large part of the set requirements for the software. MediaWiki is written in the PHP programming language and stores all text content into a database.
Perturbation (astronomy)
In astronomy, perturbation is the complex motion of a massive body subjected to forces other than the gravitational attraction of a single other massive body. The other forces can include a third (fourth, fifth, etc.) body, resistance, as from an atmosphere, and the off-center attraction of an oblate or otherwise misshapen body. The study of perturbations began with the first attempts to predict planetary motions in the sky. In ancient times the causes were unknown.