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Efficient implementation of atom-density representations
Related concepts (35)
Density functional theory
Density-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 density
Electron 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 connection
In 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 structure
A 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 connection
In 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 chemistry
Computational 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 manifold
In 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.
Symmetry
Symmetry () 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.