Electronic band structureIn solid-state physics, the electronic band structure (or simply band structure) of a solid describes the range of energy levels that electrons may have within it, as well as the ranges of energy that they may not have (called band gaps or forbidden bands). Band theory derives these bands and band gaps by examining the allowed quantum mechanical wave functions for an electron in a large, periodic lattice of atoms or molecules.
MicrostructureMicrostructure is the very small scale structure of a material, defined as the structure of a prepared surface of material as revealed by an optical microscope above 25× magnification. The microstructure of a material (such as metals, polymers, ceramics or composites) can strongly influence physical properties such as strength, toughness, ductility, hardness, corrosion resistance, high/low temperature behaviour or wear resistance. These properties in turn govern the application of these materials in industrial practice.
Predictive modellingPredictive modelling uses statistics to predict outcomes. Most often the event one wants to predict is in the future, but predictive modelling can be applied to any type of unknown event, regardless of when it occurred. For example, predictive models are often used to detect crimes and identify suspects, after the crime has taken place. In many cases, the model is chosen on the basis of detection theory to try to guess the probability of an outcome given a set amount of input data, for example given an email determining how likely that it is spam.
Particle acceleratorA particle accelerator is a machine that uses electromagnetic fields to propel charged particles to very high speeds and energies, and to contain them in well-defined beams. Large accelerators are used for fundamental research in particle physics. The largest accelerator currently active is the Large Hadron Collider (LHC) near Geneva, Switzerland, operated by the CERN. It is a collider accelerator, which can accelerate two beams of protons to an energy of 6.5 TeV and cause them to collide head-on, creating center-of-mass energies of 13 TeV.
Model-driven engineeringModel-driven engineering (MDE) is a software development methodology that focuses on creating and exploiting domain models, which are conceptual models of all the topics related to a specific problem. Hence, it highlights and aims at abstract representations of the knowledge and activities that govern a particular application domain, rather than the computing (i.e. algorithmic) concepts. MDE is a subfield of a software design approach referred as round-trip engineering.
Ab initio quantum chemistry methodsAb initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initio was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene. The background is described by Parr. Ab initio means "from first principles" or "from the beginning", implying that the only inputs into an ab initio calculation are physical constants.
