Density functional theoryDensity-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.
Mean absolute errorIn statistics, mean absolute error (MAE) is a measure of errors between paired observations expressing the same phenomenon. Examples of Y versus X include comparisons of predicted versus observed, subsequent time versus initial time, and one technique of measurement versus an alternative technique of measurement. MAE is calculated as the sum of absolute errors divided by the sample size: It is thus an arithmetic average of the absolute errors , where is the prediction and the true value.
Least absolute deviationsLeast absolute deviations (LAD), also known as least absolute errors (LAE), least absolute residuals (LAR), or least absolute values (LAV), is a statistical optimality criterion and a statistical optimization technique based on minimizing the sum of absolute deviations (also sum of absolute residuals or sum of absolute errors) or the L1 norm of such values. It is analogous to the least squares technique, except that it is based on absolute values instead of squared values.
Errors and residualsIn statistics and optimization, errors and residuals are two closely related and easily confused measures of the deviation of an observed value of an element of a statistical sample from its "true value" (not necessarily observable). The error of an observation is the deviation of the observed value from the true value of a quantity of interest (for example, a population mean). The residual is the difference between the observed value and the estimated value of the quantity of interest (for example, a sample mean).
Mean percentage errorIn statistics, the mean percentage error (MPE) is the computed average of percentage errors by which forecasts of a model differ from actual values of the quantity being forecast. The formula for the mean percentage error is: where at is the actual value of the quantity being forecast, ft is the forecast, and n is the number of different times for which the variable is forecast. Because actual rather than absolute values of the forecast errors are used in the formula, positive and negative forecast errors can offset each other; as a result the formula can be used as a measure of the bias in the forecasts.
Quantum field theoryIn theoretical physics, quantum field theory (QFT) is a theoretical framework that combines classical field theory, special relativity, and quantum mechanics. QFT is used in particle physics to construct physical models of subatomic particles and in condensed matter physics to construct models of quasiparticles. QFT treats particles as excited states (also called quanta) of their underlying quantum fields, which are more fundamental than the particles.
Average absolute deviationThe average absolute deviation (AAD) of a data set is the average of the absolute deviations from a central point. It is a summary statistic of statistical dispersion or variability. In the general form, the central point can be a mean, median, mode, or the result of any other measure of central tendency or any reference value related to the given data set. AAD includes the mean absolute deviation and the median absolute deviation (both abbreviated as MAD). Several measures of statistical dispersion are defined in terms of the absolute deviation.
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.
Thermal conductivityThe thermal conductivity of a material is a measure of its ability to conduct heat. It is commonly denoted by , , or . Heat transfer occurs at a lower rate in materials of low thermal conductivity than in materials of high thermal conductivity. For instance, metals typically have high thermal conductivity and are very efficient at conducting heat, while the opposite is true for insulating materials like mineral wool or Styrofoam.
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.
