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.
Network throughputNetwork throughput (or just throughput, when in context) refers to the rate of message delivery over a communication channel, such as Ethernet or packet radio, in a communication network. The data that these messages contain may be delivered over physical or logical links, or through network nodes. Throughput is usually measured in bits per second (bit/s or bps), and sometimes in data packets per second (p/s or pps) or data packets per time slot. The system throughput or aggregate throughput is the sum of the data rates that are delivered to all terminals in a network.
Molecular dynamicsMolecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.
WorkflowA workflow consists of an orchestrated and repeatable pattern of activity, enabled by the systematic organization of resources into processes that transform materials, provide services, or process information. It can be depicted as a sequence of operations, the work of a person or group, the work of an organization of staff, or one or more simple or complex mechanisms. From a more abstract or higher-level perspective, workflow may be considered a view or representation of real work.
Measuring network throughputThroughput of a network can be measured using various tools available on different platforms. This page explains the theory behind what these tools set out to measure and the issues regarding these measurements. Reasons for measuring throughput in networks. People are often concerned about measuring the maximum data throughput in bits per second of a communications link or network access. A typical method of performing a measurement is to transfer a 'large' file from one system to another system and measure the time required to complete the transfer or copy of the file.
High-content screeningHigh-content screening (HCS), also known as high-content analysis (HCA) or cellomics, is a method that is used in biological research and drug discovery to identify substances such as small molecules, peptides, or RNAi that alter the phenotype of a cell in a desired manner. Hence high content screening is a type of phenotypic screen conducted in cells involving the analysis of whole cells or components of cells with simultaneous readout of several parameters.
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.
Workflow management systemA workflow management system (WfMS or WFMS) provides an infrastructure for the set-up, performance and monitoring of a defined sequence of tasks, arranged as a workflow application. There are several international standards-setting bodies in the field of workflow management: Workflow Management Coalition World Wide Web Consortium Organization for the Advancement of Structured Information Standards WS-BPEL 2.0 (integration-centric) and WS-BPEL4People (human task-centric) published by OASIS Standards Body.
Scientific workflow systemA scientific workflow system is a specialized form of a workflow management system designed specifically to compose and execute a series of computational or data manipulation steps, or workflow, in a scientific application. Distributed scientists can collaborate on conducting large scale scientific experiments and knowledge discovery applications using distributed systems of computing resources, data sets, and devices. Scientific workflow systems play an important role in enabling this vision.
Physical constantA physical constant, sometimes fundamental physical constant or universal constant, is a physical quantity that is generally believed to be both universal in nature and have constant value in time. It is distinct from a mathematical constant, which has a fixed numerical value, but does not directly involve any physical measurement. There are many physical constants in science, some of the most widely recognized being the speed of light in vacuum c, the gravitational constant G, the Planck constant h, the electric constant ε0, and the elementary charge e.
