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Irvsp: To obtain irreducible representations of electronic states in the VASP

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Modular representation theory

Modular representation theory is a branch of mathematics, and is the part of representation theory that studies linear representations of finite groups over a field K of positive characteristic p, necessarily a prime number. As well as having applications to group theory, modular representations arise naturally in other branches of mathematics, such as algebraic geometry, coding theory, combinatorics and number theory.

Computer program

A computer program is a sequence or set of instructions in a programming language for a computer to execute. Computer programs are one component of software, which also includes documentation and other intangible components. A computer program in its human-readable form is called source code. Source code needs another computer program to execute because computers can only execute their native machine instructions. Therefore, source code may be translated to machine instructions using the language's compiler.

Wave function

In quantum physics, a wave function (or wavefunction), represented by the Greek letter Ψ, is a mathematical description of the quantum state of an isolated quantum system. In the Copenhagen interpretation of quantum mechanics, the wave function is a complex-valued probability amplitude; the probabilities for the possible results of the measurements made on a measured system can be derived from the wave function. The most common symbols for a wave function are the Greek letters ψ and Ψ (lower-case and capital psi, respectively).

Spin–orbit interaction

In quantum physics, the spin–orbit interaction (also called spin–orbit effect or spin–orbit coupling) is a relativistic interaction of a particle's spin with its motion inside a potential. A key example of this phenomenon is the spin–orbit interaction leading to shifts in an electron's atomic energy levels, due to electromagnetic interaction between the electron's magnetic dipole, its orbital motion, and the electrostatic field of the positively charged nucleus.

Maschke's theorem

In mathematics, Maschke's theorem, named after Heinrich Maschke, is a theorem in group representation theory that concerns the decomposition of representations of a finite group into irreducible pieces. Maschke's theorem allows one to make general conclusions about representations of a finite group G without actually computing them. It reduces the task of classifying all representations to a more manageable task of classifying irreducible representations, since when the theorem applies, any representation is a direct sum of irreducible pieces (constituents).

Space group

In mathematics, physics and chemistry, a space group is the symmetry group of a repeating pattern in space, usually in three dimensions. The elements of a space group (its symmetry operations) are the rigid transformations of the pattern that leave it unchanged. In three dimensions, space groups are classified into 219 distinct types, or 230 types if chiral copies are considered distinct. Space groups are discrete cocompact groups of isometries of an oriented Euclidean space in any number of dimensions.

Covering group

In mathematics, a covering group of a topological group H is a covering space G of H such that G is a topological group and the covering map p : G → H is a continuous group homomorphism. The map p is called the covering homomorphism. A frequently occurring case is a double covering group, a topological double cover in which H has index 2 in G; examples include the spin groups, pin groups, and metaplectic groups.

Valence and conduction bands

In solid-state physics, the valence band and conduction band are the bands closest to the Fermi level, and thus determine the electrical conductivity of the solid. In nonmetals, the valence band is the highest range of electron energies in which electrons are normally present at absolute zero temperature, while the conduction band is the lowest range of vacant electronic states. On a graph of the electronic band structure of a semiconducting material, the valence band is located below the Fermi level, while the conduction band is located above it.

Character table

In group theory, a branch of abstract algebra, a character table is a two-dimensional table whose rows correspond to irreducible representations, and whose columns correspond to conjugacy classes of group elements. The entries consist of characters, the traces of the matrices representing group elements of the column's class in the given row's group representation. In chemistry, crystallography, and spectroscopy, character tables of point groups are used to classify e.g.

Unitary operator

In functional analysis, a unitary operator is a surjective bounded operator on a Hilbert space that preserves the inner product. Unitary operators are usually taken as operating on a Hilbert space, but the same notion serves to define the concept of isomorphism between Hilbert spaces. A unitary element is a generalization of a unitary operator. In a unital algebra, an element U of the algebra is called a unitary element if UU = UU = I, where I is the identity element. Definition 1.