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.
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.
Levi-Civita connectionIn Riemannian or pseudo-Riemannian geometry (in particular the Lorentzian geometry of general relativity), the Levi-Civita connection is the unique affine connection on the tangent bundle of a manifold (i.e. affine connection) that preserves the (pseudo-)Riemannian metric and is torsion-free. The fundamental theorem of Riemannian geometry states that there is a unique connection which satisfies these properties. In the theory of Riemannian and pseudo-Riemannian manifolds the term covariant derivative is often used for the Levi-Civita connection.
Chemical structureA chemical structure of a molecule is a spatial arrangement of its atoms and their chemical bonds. Its determination includes a chemist's specifying the molecular geometry and, when feasible and necessary, the electronic structure of the target molecule or other solid. Molecular geometry refers to the spatial arrangement of atoms in a molecule and the chemical bonds that hold the atoms together and can be represented using structural formulae and by molecular models; complete electronic structure descriptions include specifying the occupation of a molecule's molecular orbitals.
Cartan connectionIn the mathematical field of differential geometry, a Cartan connection is a flexible generalization of the notion of an affine connection. It may also be regarded as a specialization of the general concept of a principal connection, in which the geometry of the principal bundle is tied to the geometry of the base manifold using a solder form. Cartan connections describe the geometry of manifolds modelled on homogeneous spaces. The theory of Cartan connections was developed by Élie Cartan, as part of (and a way of formulating) his method of moving frames (repère mobile).
Connection (vector bundle)In mathematics, and especially differential geometry and gauge theory, a connection on a fiber bundle is a device that defines a notion of parallel transport on the bundle; that is, a way to "connect" or identify fibers over nearby points. The most common case is that of a linear connection on a vector bundle, for which the notion of parallel transport must be linear. A linear connection is equivalently specified by a covariant derivative, an operator that differentiates sections of the bundle along tangent directions in the base manifold, in such a way that parallel sections have derivative zero.
Connection (principal bundle)In mathematics, and especially differential geometry and gauge theory, a connection is a device that defines a notion of parallel transport on the bundle; that is, a way to "connect" or identify fibers over nearby points. A principal G-connection on a principal G-bundle P over a smooth manifold M is a particular type of connection which is compatible with the action of the group G. A principal connection can be viewed as a special case of the notion of an Ehresmann connection, and is sometimes called a principal Ehresmann connection.
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.
Differentiable manifoldIn mathematics, a differentiable manifold (also differential manifold) is a type of manifold that is locally similar enough to a vector space to allow one to apply calculus. Any manifold can be described by a collection of charts (atlas). One may then apply ideas from calculus while working within the individual charts, since each chart lies within a vector space to which the usual rules of calculus apply. If the charts are suitably compatible (namely, the transition from one chart to another is differentiable), then computations done in one chart are valid in any other differentiable chart.
SymmetrySymmetry () in everyday language refers to a sense of harmonious and beautiful proportion and balance. In mathematics, the term has a more precise definition and is usually used to refer to an object that is invariant under some transformations, such as translation, reflection, rotation, or scaling. Although these two meanings of the word can sometimes be told apart, they are intricately related, and hence are discussed together in this article.
Molecular geometryMolecular geometry is the three-dimensional arrangement of the atoms that constitute a molecule. It includes the general shape of the molecule as well as bond lengths, bond angles, torsional angles and any other geometrical parameters that determine the position of each atom. Molecular geometry influences several properties of a substance including its reactivity, polarity, phase of matter, color, magnetism and biological activity. The angles between bonds that an atom forms depend only weakly on the rest of molecule, i.
Force field (chemistry)In the context of chemistry and molecular modelling, a force field is a computational method that is used to estimate the forces between atoms within molecules and also between molecules. More precisely, the force field refers to the functional form and parameter sets used to calculate the potential energy of a system of atoms or coarse-grained particles in molecular mechanics, molecular dynamics, or Monte Carlo simulations. The parameters for a chosen energy function may be derived from experiments in physics and chemistry, calculations in quantum mechanics, or both.
Density of statesIn solid-state physics and condensed matter physics, the density of states (DOS) of a system describes the number of modes per unit frequency range. The density of states is defined as , where is the number of states in the system of volume whose energies lie in the range from to . It is mathematically represented as a distribution by a probability density function, and it is generally an average over the space and time domains of the various states occupied by the system.
DensityDensity (volumetric mass density or specific mass) is the substance's mass per unit of volume. The symbol most often used for density is ρ (the lower case Greek letter rho), although the Latin letter D can also be used. Mathematically, density is defined as mass divided by volume: where ρ is the density, m is the mass, and V is the volume. In some cases (for instance, in the United States oil and gas industry), density is loosely defined as its weight per unit volume, although this is scientifically inaccurate – this quantity is more specifically called specific weight.
Symmetry (physics)In physics, a symmetry of a physical system is a physical or mathematical feature of the system (observed or intrinsic) that is preserved or remains unchanged under some transformation. A family of particular transformations may be continuous (such as rotation of a circle) or discrete (e.g., reflection of a bilaterally symmetric figure, or rotation of a regular polygon). Continuous and discrete transformations give rise to corresponding types of symmetries.
ManifoldIn mathematics, a manifold is a topological space that locally resembles Euclidean space near each point. More precisely, an -dimensional manifold, or -manifold for short, is a topological space with the property that each point has a neighborhood that is homeomorphic to an open subset of -dimensional Euclidean space. One-dimensional manifolds include lines and circles, but not lemniscates. Two-dimensional manifolds are also called surfaces. Examples include the plane, the sphere, and the torus, and also the Klein bottle and real projective plane.
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.
Rotational symmetryRotational symmetry, also known as radial symmetry in geometry, is the property a shape has when it looks the same after some rotation by a partial turn. An object's degree of rotational symmetry is the number of distinct orientations in which it looks exactly the same for each rotation. Certain geometric objects are partially symmetrical when rotated at certain angles such as squares rotated 90°, however the only geometric objects that are fully rotationally symmetric at any angle are spheres, circles and other spheroids.
Software prototypingSoftware prototyping is the activity of creating prototypes of software applications, i.e., incomplete versions of the software program being developed. It is an activity that can occur in software development and is comparable to prototyping as known from other fields, such as mechanical engineering or manufacturing. A prototype typically simulates only a few aspects of, and may be completely different from, the final product. Prototyping has several benefits: the software designer and implementer can get valuable feedback from the users early in the project.
Density matrixIn quantum mechanics, a density matrix (or density operator) is a matrix that describes the quantum state of a physical system. It allows for the calculation of the probabilities of the outcomes of any measurement performed upon this system, using the Born rule. It is a generalization of the more usual state vectors or wavefunctions: while those can only represent pure states, density matrices can also represent mixed states.
