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.
Degree of a field extensionIn mathematics, more specifically field theory, the degree of a field extension is a rough measure of the "size" of the field extension. The concept plays an important role in many parts of mathematics, including algebra and number theory — indeed in any area where fields appear prominently. Suppose that E/F is a field extension. Then E may be considered as a vector space over F (the field of scalars). The dimension of this vector space is called the degree of the field extension, and it is denoted by [E:F].
Orthonormal basisIn mathematics, particularly linear algebra, an orthonormal basis for an inner product space V with finite dimension is a basis for whose vectors are orthonormal, that is, they are all unit vectors and orthogonal to each other. For example, the standard basis for a Euclidean space is an orthonormal basis, where the relevant inner product is the dot product of vectors. The of the standard basis under a rotation or reflection (or any orthogonal transformation) is also orthonormal, and every orthonormal basis for arises in this fashion.
Velocity-addition formulaIn relativistic physics, a velocity-addition formula is an equation that specifies how to combine the velocities of objects in a way that is consistent with the requirement that no object's speed can exceed the speed of light. Such formulas apply to successive Lorentz transformations, so they also relate different frames. Accompanying velocity addition is a kinematic effect known as Thomas precession, whereby successive non-collinear Lorentz boosts become equivalent to the composition of a rotation of the coordinate system and a boost.
Homological algebraHomological algebra is the branch of mathematics that studies homology in a general algebraic setting. It is a relatively young discipline, whose origins can be traced to investigations in combinatorial topology (a precursor to algebraic topology) and abstract algebra (theory of modules and syzygies) at the end of the 19th century, chiefly by Henri Poincaré and David Hilbert. Homological algebra is the study of homological functors and the intricate algebraic structures that they entail; its development was closely intertwined with the emergence of .
Numerical linear algebraNumerical linear algebra, sometimes called applied linear algebra, is the study of how matrix operations can be used to create computer algorithms which efficiently and accurately provide approximate answers to questions in continuous mathematics. It is a subfield of numerical analysis, and a type of linear algebra. Computers use floating-point arithmetic and cannot exactly represent irrational data, so when a computer algorithm is applied to a matrix of data, it can sometimes increase the difference between a number stored in the computer and the true number that it is an approximation of.
Stokes driftFor a pure wave motion in fluid dynamics, the Stokes drift velocity is the average velocity when following a specific fluid parcel as it travels with the fluid flow. For instance, a particle floating at the free surface of water waves, experiences a net Stokes drift velocity in the direction of wave propagation. More generally, the Stokes drift velocity is the difference between the average Lagrangian flow velocity of a fluid parcel, and the average Eulerian flow velocity of the fluid at a fixed position.
Conjugate gradient methodIn mathematics, the conjugate gradient method is an algorithm for the numerical solution of particular systems of linear equations, namely those whose matrix is positive-definite. The conjugate gradient method is often implemented as an iterative algorithm, applicable to sparse systems that are too large to be handled by a direct implementation or other direct methods such as the Cholesky decomposition. Large sparse systems often arise when numerically solving partial differential equations or optimization problems.
Airy wave theoryIn fluid dynamics, Airy wave theory (often referred to as linear wave theory) gives a linearised description of the propagation of gravity waves on the surface of a homogeneous fluid layer. The theory assumes that the fluid layer has a uniform mean depth, and that the fluid flow is inviscid, incompressible and irrotational. This theory was first published, in correct form, by George Biddell Airy in the 19th century.
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.
