Perturbation theoryIn mathematics and applied mathematics, perturbation theory comprises methods for finding an approximate solution to a problem, by starting from the exact solution of a related, simpler problem. A critical feature of the technique is a middle step that breaks the problem into "solvable" and "perturbative" parts. In perturbation theory, the solution is expressed as a power series in a small parameter . The first term is the known solution to the solvable problem. Successive terms in the series at higher powers of usually become smaller.
Quantum chemistryQuantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties.
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.
Semi-empirical quantum chemistry methodSemi-empirical quantum chemistry methods are based on the Hartree–Fock formalism, but make many approximations and obtain some parameters from empirical data. They are very important in computational chemistry for treating large molecules where the full Hartree–Fock method without the approximations is too expensive. The use of empirical parameters appears to allow some inclusion of electron correlation effects into the methods. Within the framework of Hartree–Fock calculations, some pieces of information (such as two-electron integrals) are sometimes approximated or completely omitted.
Slater determinantIn quantum mechanics, a Slater determinant is an expression that describes the wave function of a multi-fermionic system. It satisfies anti-symmetry requirements, and consequently the Pauli principle, by changing sign upon exchange of two electrons (or other fermions). Only a small subset of all possible fermionic wave functions can be written as a single Slater determinant, but those form an important and useful subset because of their simplicity.
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.
Configuration interactionConfiguration interaction (CI) is a post-Hartree–Fock linear variational method for solving the nonrelativistic Schrödinger equation within the Born–Oppenheimer approximation for a quantum chemical multi-electron system. Mathematically, configuration simply describes the linear combination of Slater determinants used for the wave function. In terms of a specification of orbital occupation (for instance, (1s)2(2s)2(2p)1...), interaction means the mixing (interaction) of different electronic configurations (states).
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.
TriangleA triangle is a polygon with three edges and three vertices. It is one of the basic shapes in geometry. A triangle with vertices A, B, and C is denoted . In Euclidean geometry, any three points, when non-collinear, determine a unique triangle and simultaneously, a unique plane (i.e. a two-dimensional Euclidean space). In other words, there is only one plane that contains that triangle, and every triangle is contained in some plane.
Star polygonIn geometry, a star polygon is a type of non-convex polygon. Regular star polygons have been studied in depth; while star polygons in general appear not to have been formally defined, certain notable ones can arise through truncation operations on regular simple and star polygons. Branko Grünbaum identified two primary definitions used by Johannes Kepler, one being the regular star polygons with intersecting edges that don't generate new vertices, and the second being simple isotoxal concave polygons.
PolygonIn geometry, a polygon (ˈpɒlɪɡɒn) is a plane figure made up of line segments connected to form a closed polygonal chain. The segments of a closed polygonal chain are called its edges or sides. The points where two edges meet are the polygon's vertices or corners. An n-gon is a polygon with n sides; for example, a triangle is a 3-gon. A simple polygon is one which does not intersect itself. More precisely, the only allowed intersections among the line segments that make up the polygon are the shared endpoints of consecutive segments in the polygonal chain.
ColorColor (American English) or colour (Commonwealth English) is the visual perception based on the electromagnetic spectrum. Though color is not an inherent property of matter, color perception is related to an object's light absorption, reflection, emission spectra and interference. For most humans, color are perceived in the visible light spectrum with three types of cone cells (trichromacy). Other animals may have a different number of cone cell types or have eyes sensitive to different wavelength, such as bees that can distinguish ultraviolet, and thus have a different color sensitivity range.
Regular polygonIn Euclidean geometry, a regular polygon is a polygon that is direct equiangular (all angles are equal in measure) and equilateral (all sides have the same length). Regular polygons may be either convex, star or skew. In the limit, a sequence of regular polygons with an increasing number of sides approximates a circle, if the perimeter or area is fixed, or a regular apeirogon (effectively a straight line), if the edge length is fixed. These properties apply to all regular polygons, whether convex or star.
Electronic correlationElectronic correlation is the interaction between electrons in the electronic structure of a quantum system. The correlation energy is a measure of how much the movement of one electron is influenced by the presence of all other electrons. Within the Hartree–Fock method of quantum chemistry, the antisymmetric wave function is approximated by a single Slater determinant. Exact wave functions, however, cannot generally be expressed as single determinants.
Triangle centerIn geometry, a triangle center or triangle centre is a point in the triangle's plane that is in some sense in the middle of the triangle. For example, the centroid, circumcenter, incenter and orthocenter were familiar to the ancient Greeks, and can be obtained by simple constructions. Each of these classical centers has the property that it is invariant (more precisely equivariant) under similarity transformations.
Altitude (triangle)In geometry, an altitude of a triangle is a line segment through a vertex and perpendicular to a line containing the the side opposite the vertex. This line containing the opposite side is called the extended base of the altitude. The intersection of the extended base and the altitude is called the foot of the altitude. The length of the altitude, often simply called "the altitude", is the distance between the extended base and the vertex. The process of drawing the altitude from the vertex to the foot is known as dropping the altitude at that vertex.
Right triangleA right triangle (American English) or right-angled triangle (British), or more formally an orthogonal triangle, formerly called a rectangled triangle (ὀρθόσγωνία), is a triangle in which one angle is a right angle (that is, a 90-degree angle), i.e., in which two sides are perpendicular. The relation between the sides and other angles of the right triangle is the basis for trigonometry. The side opposite to the right angle is called the hypotenuse (side c in the figure).
Skew polygonIn geometry, a skew polygon is a polygon whose vertices are not all coplanar. Skew polygons must have at least four vertices. The interior surface (or area) of such a polygon is not uniquely defined. Skew infinite polygons (apeirogons) have vertices which are not all colinear. A zig-zag skew polygon or antiprismatic polygon has vertices which alternate on two parallel planes, and thus must be even-sided. Regular skew polygons in 3 dimensions (and regular skew apeirogons in two dimensions) are always zig-zag.
Medial triangleIn Euclidean geometry, the medial triangle or midpoint triangle of a triangle △ABC is the triangle with vertices at the midpoints of the triangle's sides AB, AC, BC. It is the n = 3 case of the midpoint polygon of a polygon with n sides. The medial triangle is not the same thing as the median triangle, which is the triangle whose sides have the same lengths as the medians of △ABC. Each side of the medial triangle is called a midsegment (or midline). In general, a midsegment of a triangle is a line segment which joins the midpoints of two sides of the triangle.
Color theoryIn the visual arts, color theory is the body of practical guidance for color mixing and the visual effects of a specific color combination. Color terminology based on the color wheel and its geometry separates colors into primary color, secondary color, and tertiary color. The understanding of color theory dates to antiquity. Aristotle (d. 322 BCE) and Claudius Ptolemy (d. 168 CE) already discussed which and how colors can be produced by mixing other colors. The influence of light on color was investigated and revealed further by al-Kindi (d.
