Bloch's theoremIn condensed matter physics, Bloch's theorem states that solutions to the Schrödinger equation in a periodic potential can be expressed as plane waves modulated by periodic functions. The theorem is named after the physicist Felix Bloch, who discovered the theorem in 1929. Mathematically, they are written where is position, is the wave function, is a periodic function with the same periodicity as the crystal, the wave vector is the crystal momentum vector, is Euler's number, and is the imaginary unit.
Perturbation theory (quantum mechanics)In quantum mechanics, perturbation theory is a set of approximation schemes directly related to mathematical perturbation for describing a complicated quantum system in terms of a simpler one. The idea is to start with a simple system for which a mathematical solution is known, and add an additional "perturbing" Hamiltonian representing a weak disturbance to the system. If the disturbance is not too large, the various physical quantities associated with the perturbed system (e.g.
Lattice (group)In geometry and group theory, a lattice in the real coordinate space is an infinite set of points in this space with the properties that coordinate-wise addition or subtraction of two points in the lattice produces another lattice point, that the lattice points are all separated by some minimum distance, and that every point in the space is within some maximum distance of a lattice point.
Crystallographic defectA crystallographic defect is an interruption of the regular patterns of arrangement of atoms or molecules in crystalline solids. The positions and orientations of particles, which are repeating at fixed distances determined by the unit cell parameters in crystals, exhibit a periodic crystal structure, but this is usually imperfect. Several types of defects are often characterized: point defects, line defects, planar defects, bulk defects. Topological homotopy establishes a mathematical method of characterization.
Lattice QCDLattice QCD is a well-established non-perturbative approach to solving the quantum chromodynamics (QCD) theory of quarks and gluons. It is a lattice gauge theory formulated on a grid or lattice of points in space and time. When the size of the lattice is taken infinitely large and its sites infinitesimally close to each other, the continuum QCD is recovered. Analytic or perturbative solutions in low-energy QCD are hard or impossible to obtain due to the highly nonlinear nature of the strong force and the large coupling constant at low energies.
Energy gapIn solid-state physics, an energy gap or band gap is an energy range in a solid where no electron states exist, i.e. an energy range where the density of states vanishes. Especially in condensed-matter physics, an energy gap is often known more abstractly as a spectral gap, a term which need not be specific to electrons or solids. If an energy gap exists in the band structure of a material, it is called band gap.
Dynamical mean-field theoryDynamical mean-field theory (DMFT) is a method to determine the electronic structure of strongly correlated materials. In such materials, the approximation of independent electrons, which is used in density functional theory and usual band structure calculations, breaks down. Dynamical mean-field theory, a non-perturbative treatment of local interactions between electrons, bridges the gap between the nearly free electron gas limit and the atomic limit of condensed-matter physics.
Demilitarized zoneA demilitarized zone (DMZ or DZ) is an area in which treaties or agreements between nations, military powers or contending groups forbid military installations, activities, or personnel. A DZ often lies along an established frontier or boundary between two or more military powers or alliances. A DZ may sometimes form a de facto international border, such as the Korean Demilitarized Zone. Other examples of demilitarized zones are a 9-mile wide area between Iraq and Kuwait; Antarctica (preserved for scientific exploration and study); and outer space (space more than from the earth's surface).
NWChemNWChem is an ab initio computational chemistry software package which includes quantum chemical and molecular dynamics functionality. It was designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. It aims to be scalable both in its ability to treat large problems efficiently, and in its usage of available parallel computing resources. NWChem has been developed by the Molecular Sciences Software group of the Theory, Modeling & Simulation program of the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL).
Voronoi diagramIn mathematics, a Voronoi diagram is a partition of a plane into regions close to each of a given set of objects. In the simplest case, these objects are just finitely many points in the plane (called seeds, sites, or generators). For each seed there is a corresponding region, called a Voronoi cell, consisting of all points of the plane closer to that seed than to any other. The Voronoi diagram of a set of points is dual to that set's Delaunay triangulation.
