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.
