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Efficient implementation of atom-density representations
Related concepts (35)
Prototype
A prototype is an early sample, model, or release of a product built to test a concept or process. It is a term used in a variety of contexts, including semantics, design, electronics, and software programming. A prototype is generally used to evaluate a new design to enhance precision by system analysts and users. Prototyping serves to provide specifications for a real, working system rather than a theoretical one. In some design workflow models, creating a prototype (a process sometimes called materialization) is the step between the formalization and the evaluation of an idea.
Symmetry (geometry)
In geometry, an object has symmetry if there is an operation or transformation (such as translation, scaling, rotation or reflection) that maps the figure/object onto itself (i.e., the object has an invariance under the transform). Thus, a symmetry can be thought of as an immunity to change. For instance, a circle rotated about its center will have the same shape and size as the original circle, as all points before and after the transform would be indistinguishable.
Green's function
In mathematics, a Green's function is the impulse response of an inhomogeneous linear differential operator defined on a domain with specified initial conditions or boundary conditions. This means that if is the linear differential operator, then the Green's function is the solution of the equation , where is Dirac's delta function; the solution of the initial-value problem is the convolution ().
Computational science
Computational science, also known as scientific computing, technical computing or scientific computation (SC), is a division of science that uses advanced computing capabilities to understand and solve complex physical problems. This includes Algorithms (numerical and non-numerical): mathematical models, computational models, and computer simulations developed to solve sciences (e.
Correlation function (quantum field theory)
In quantum field theory, correlation functions, often referred to as correlators or Green's functions, are vacuum expectation values of time-ordered products of field operators. They are a key object of study in quantum field theory where they can be used to calculate various observables such as S-matrix elements. They are closely related to correlation functions between random variables, although they are nonetheless different objects, being defined in Minkowski spacetime and on quantum operators.
Distribution (mathematics)
Distributions, also known as Schwartz distributions or generalized functions, are objects that generalize the classical notion of functions in mathematical analysis. Distributions make it possible to differentiate functions whose derivatives do not exist in the classical sense. In particular, any locally integrable function has a distributional derivative. Distributions are widely used in the theory of partial differential equations, where it may be easier to establish the existence of distributional solutions (weak solutions) than classical solutions, or where appropriate classical solutions may not exist.
Geometric topology
In mathematics, geometric topology is the study of manifolds and maps between them, particularly embeddings of one manifold into another. Geometric topology as an area distinct from algebraic topology may be said to have originated in the 1935 classification of lens spaces by Reidemeister torsion, which required distinguishing spaces that are homotopy equivalent but not homeomorphic. This was the origin of simple homotopy theory. The use of the term geometric topology to describe these seems to have originated rather recently.
Reflection symmetry
In mathematics, reflection symmetry, line symmetry, mirror symmetry, or mirror-image symmetry is symmetry with respect to a reflection. That is, a figure which does not change upon undergoing a reflection has reflectional symmetry. In 2D there is a line/axis of symmetry, in 3D a plane of symmetry. An object or figure which is indistinguishable from its transformed image is called . In conclusion, a line of symmetry splits the shape in half and those halves should be identical.
Molecular symmetry
In chemistry, molecular symmetry describes the symmetry present in molecules and the classification of these molecules according to their symmetry. Molecular symmetry is a fundamental concept in chemistry, as it can be used to predict or explain many of a molecule's chemical properties, such as whether or not it has a dipole moment, as well as its allowed spectroscopic transitions. To do this it is necessary to use group theory. This involves classifying the states of the molecule using the irreducible representations from the character table of the symmetry group of the molecule.
Rapid prototyping
Rapid prototyping is a group of techniques used to quickly fabricate a scale model of a physical part or assembly using three-dimensional computer aided design (CAD) data. Construction of the part or assembly is usually done using 3D printing or "additive layer manufacturing" technology. The first methods for rapid prototyping became available in mid 1987 and were used to produce models and prototype parts. Today, they are used for a wide range of applications and are used to manufacture production-quality parts in relatively small numbers if desired without the typical unfavorable short-run economics.