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.
Non-covalent interactionIn chemistry, a non-covalent interaction differs from a covalent bond in that it does not involve the sharing of electrons, but rather involves more dispersed variations of electromagnetic interactions between molecules or within a molecule. The chemical energy released in the formation of non-covalent interactions is typically on the order of 1–5 kcal/mol (1000–5000 calories per 6.02 molecules). Non-covalent interactions can be classified into different categories, such as electrostatic, π-effects, van der Waals forces, and hydrophobic effects.
PolyamorphismPolyamorphism is the ability of a substance to exist in several different amorphous modifications. It is analogous to the polymorphism of crystalline materials. Many amorphous substances can exist with different amorphous characteristics (e.g. polymers). However, polyamorphism requires two distinct amorphous states with a clear, discontinuous (first-order) phase transition between them. When such a transition occurs between two stable liquid states, a polyamorphic transition may also be referred to as a liquid–liquid phase transition.
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.
Cauchy stress tensorIn continuum mechanics, the Cauchy stress tensor , true stress tensor, or simply called the stress tensor is a second order tensor named after Augustin-Louis Cauchy. The tensor consists of nine components that completely define the state of stress at a point inside a material in the deformed state, placement, or configuration. The tensor relates a unit-length direction vector e to the traction vector T(e) across an imaginary surface perpendicular to e: or, The SI units of both stress tensor and traction vector are N/m2, corresponding to the stress scalar.
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.
Solar cellA solar cell, or photovoltaic cell, is an electronic device that converts the energy of light directly into electricity by the photovoltaic effect, which is a physical phenomenon. It is a form of photoelectric cell, defined as a device whose electrical characteristics, such as current, voltage, or resistance, vary when exposed to light. Individual solar cell devices are often the electrical building blocks of photovoltaic modules, known colloquially as solar panels.
Stress–energy tensorThe stress–energy tensor, sometimes called the stress–energy–momentum tensor or the energy–momentum tensor, is a tensor physical quantity that describes the density and flux of energy and momentum in spacetime, generalizing the stress tensor of Newtonian physics. It is an attribute of matter, radiation, and non-gravitational force fields. This density and flux of energy and momentum are the sources of the gravitational field in the Einstein field equations of general relativity, just as mass density is the source of such a field in Newtonian gravity.
Stress (mechanics)In continuum mechanics, stress is a physical quantity that describes forces present during deformation. An object being pulled apart, such as a stretched elastic band, is subject to tensile stress and may undergo elongation. An object being pushed together, such as a crumpled sponge, is subject to compressive stress and may undergo shortening. The greater the force and the smaller the cross-sectional area of the body on which it acts, the greater the stress. Stress has units of force per area, such as newtons per square meter (N/m2) or pascal (Pa).
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.
AlanineAlanine (symbol Ala or A), or α-alanine, is an α-amino acid that is used in the biosynthesis of proteins. It contains an amine group and a carboxylic acid group, both attached to the central carbon atom which also carries a methyl group side chain. Consequently, its IUPAC systematic name is 2-aminopropanoic acid, and it is classified as a nonpolar, aliphatic α-amino acid. Under biological conditions, it exists in its zwitterionic form with its amine group protonated (as −NH3+) and its carboxyl group deprotonated (as −CO2−).
Theory of solar cellsThe theory of solar cells explains the process by which light energy in photons is converted into electric current when the photons strike a suitable semiconductor device. The theoretical studies are of practical use because they predict the fundamental limits of a solar cell, and give guidance on the phenomena that contribute to losses and solar cell efficiency. Photons in sunlight hit the solar panel and are absorbed by semi-conducting materials. Electrons (negatively charged) are knocked loose from their atoms as they are excited.
Molecular solidA molecular solid is a solid consisting of discrete molecules. The cohesive forces that bind the molecules together are van der Waals forces, dipole-dipole interactions, quadrupole interactions, π-π interactions, hydrogen bonding, halogen bonding, London dispersion forces, and in some molecular solids, coulombic interactions. Van der Waals, dipole interactions, quadrupole interactions, π-π interactions, hydrogen bonding, and halogen bonding (2-127 kJ mol−1) are typically much weaker than the forces holding together other solids: metallic (metallic bonding, 400-500 kJ mol−1), ionic (Coulomb’s forces, 700-900 kJ mol−1), and network solids (covalent bonds, 150-900 kJ mol−1).
Maxwell stress tensorThe Maxwell stress tensor (named after James Clerk Maxwell) is a symmetric second-order tensor used in classical electromagnetism to represent the interaction between electromagnetic forces and mechanical momentum. In simple situations, such as a point charge moving freely in a homogeneous magnetic field, it is easy to calculate the forces on the charge from the Lorentz force law. When the situation becomes more complicated, this ordinary procedure can become impractically difficult, with equations spanning multiple lines.
Stability theoryIn mathematics, stability theory addresses the stability of solutions of differential equations and of trajectories of dynamical systems under small perturbations of initial conditions. The heat equation, for example, is a stable partial differential equation because small perturbations of initial data lead to small variations in temperature at a later time as a result of the maximum principle. In partial differential equations one may measure the distances between functions using Lp norms or the sup norm, while in differential geometry one may measure the distance between spaces using the Gromov–Hausdorff distance.
Electromagnetic stress–energy tensorIn relativistic physics, the electromagnetic stress–energy tensor is the contribution to the stress–energy tensor due to the electromagnetic field. The stress–energy tensor describes the flow of energy and momentum in spacetime. The electromagnetic stress–energy tensor contains the negative of the classical Maxwell stress tensor that governs the electromagnetic interactions. In free space and flat space–time, the electromagnetic stress–energy tensor in SI units is where is the electromagnetic tensor and where is the Minkowski metric tensor of metric signature (− + + +).
Multi-junction solar cellMulti-junction (MJ) solar cells are solar cells with multiple p–n junctions made of different semiconductor materials. Each material's p-n junction will produce electric current in response to different wavelengths of light. The use of multiple semiconducting materials allows the absorbance of a broader range of wavelengths, improving the cell's sunlight to electrical energy conversion efficiency. Traditional single-junction cells have a maximum theoretical efficiency of 33.16%.
JelliumJellium, also known as the uniform electron gas (UEG) or homogeneous electron gas (HEG), is a quantum mechanical model of interacting electrons in a solid where the positive charges (i.e. atomic nuclei) are assumed to be uniformly distributed in space; the electron density is a uniform quantity as well in space. This model allows one to focus on the effects in solids that occur due to the quantum nature of electrons and their mutual repulsive interactions (due to like charge) without explicit introduction of the atomic lattice and structure making up a real material.
Elasticity tensorThe elasticity tensor is a fourth-rank tensor describing the stress-strain relation in a linear elastic material. Other names are elastic modulus tensor and stiffness tensor. Common symbols include and . The defining equation can be written as where and are the components of the Cauchy stress tensor and infinitesimal strain tensor, and are the components of the elasticity tensor. Summation over repeated indices is implied. This relationship can be interpreted as a generalization of Hooke's law to a 3D continuum.
TensorIn mathematics, a tensor is an algebraic object that describes a multilinear relationship between sets of algebraic objects related to a vector space. Tensors may map between different objects such as vectors, scalars, and even other tensors. There are many types of tensors, including scalars and vectors (which are the simplest tensors), dual vectors, multilinear maps between vector spaces, and even some operations such as the dot product.
