Electric fieldAn electric field (sometimes E-field) is the physical field that surrounds electrically charged particles and exerts force on all other charged particles in the field, either attracting or repelling them. It also refers to the physical field for a system of charged particles. Electric fields originate from electric charges and time-varying electric currents. Electric fields and magnetic fields are both manifestations of the electromagnetic field, one of the four fundamental interactions (also called forces) of nature.
Electric displacement fieldIn physics, the electric displacement field (denoted by D) or electric induction is a vector field that appears in Maxwell's equations. It accounts for the electromagnetic effects of polarization and that of an electric field, combining the two in an auxiliary field. It plays a major role in topics such as the capacitance of a material, as well the response of dielectrics to electric field, and how shapes can change due to electric fields in piezoelectricity or flexoelectricity as well as the creation of voltages and charge transfer due to elastic strains.
Magnetic fieldA magnetic field is a vector field that describes the magnetic influence on moving electric charges, electric currents, and magnetic materials. A moving charge in a magnetic field experiences a force perpendicular to its own velocity and to the magnetic field. A permanent magnet's magnetic field pulls on ferromagnetic materials such as iron, and attracts or repels other magnets.
Electric dipole momentThe electric dipole moment is a measure of the separation of positive and negative electrical charges within a system, that is, a measure of the system's overall polarity. The SI unit for electric dipole moment is the coulomb-meter (C⋅m). The debye (D) is another unit of measurement used in atomic physics and chemistry. Theoretically, an electric dipole is defined by the first-order term of the multipole expansion; it consists of two equal and opposite charges that are infinitesimally close together, although real dipoles have separated charge.
Molecular dynamicsMolecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.
DielectricIn electromagnetism, a dielectric (or dielectric medium) is an electrical insulator that can be polarised by an applied electric field. When a dielectric material is placed in an electric field, electric charges do not flow through the material as they do in an electrical conductor, because they have no loosely bound, or free, electrons that may drift through the material, but instead they shift, only slightly, from their average equilibrium positions, causing dielectric polarisation.
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.
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.
Mathematical descriptions of the electromagnetic fieldThere are various mathematical descriptions of the electromagnetic field that are used in the study of electromagnetism, one of the four fundamental interactions of nature. In this article, several approaches are discussed, although the equations are in terms of electric and magnetic fields, potentials, and charges with currents, generally speaking. Classical electromagnetism The most common description of the electromagnetic field uses two three-dimensional vector fields called the electric field and the magnetic field.
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.
Relative permittivityThe relative permittivity (in older texts, dielectric constant) is the permittivity of a material expressed as a ratio with the electric permittivity of a vacuum. A dielectric is an insulating material, and the dielectric constant of an insulator measures the ability of the insulator to store electric energy in an electrical field. Permittivity is a material's property that affects the Coulomb force between two point charges in the material. Relative permittivity is the factor by which the electric field between the charges is decreased relative to vacuum.
Polarization densityIn classical electromagnetism, polarization density (or electric polarization, or simply polarization) is the vector field that expresses the density of permanent or induced electric dipole moments in a dielectric material. When a dielectric is placed in an external electric field, its molecules gain electric dipole moment and the dielectric is said to be polarized. The electric dipole moment induced per unit volume of the dielectric material is called the electric polarization of the dielectric.
PermittivityIn electromagnetism, the absolute permittivity, often simply called permittivity and denoted by the Greek letter ε (epsilon), is a measure of the electric polarizability of a dielectric. A material with high permittivity polarizes more in response to an applied electric field than a material with low permittivity, thereby storing more energy in the material. In electrostatics, the permittivity plays an important role in determining the capacitance of a capacitor.
Theoretical chemistryTheoretical chemistry is the branch of chemistry which develops theoretical generalizations that are part of the theoretical arsenal of modern chemistry: for example, the concepts of chemical bonding, chemical reaction, valence, the surface of potential energy, molecular orbitals, orbital interactions, and molecule activation. Theoretical chemistry unites principles and concepts common to all branches of chemistry. Within the framework of theoretical chemistry, there is a systematization of chemical laws, principles and rules, their refinement and detailing, the construction of a hierarchy.
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.
Field (physics)In physics, a field is a physical quantity, represented by a scalar, vector, or tensor, that has a value for each point in space and time. For example, on a weather map, the surface temperature is described by assigning a number to each point on the map; the temperature can be considered at a certain point in time or over some interval of time, to study the dynamics of temperature change. A surface wind map, assigning an arrow to each point on a map that describes the wind speed and direction at that point, is an example of a vector field, i.
Field lineA field line is a graphical visual aid for visualizing vector fields. It consists of an imaginary integral curve which is tangent to the field vector at each point along its length. A diagram showing a representative set of neighboring field lines is a common way of depicting a vector field in scientific and mathematical literature; this is called a field line diagram. They are used to show electric fields, magnetic fields, and gravitational fields among many other types.
Homogeneity (physics)In physics, a homogeneous material or system has the same properties at every point; it is uniform without irregularities. A uniform electric field (which has the same strength and the same direction at each point) would be compatible with homogeneity (all points experience the same physics). A material constructed with different constituents can be described as effectively homogeneous in the electromagnetic materials domain, when interacting with a directed radiation field (light, microwave frequencies, etc.
Implicit solvationImplicit solvation (sometimes termed continuum solvation) is a method to represent solvent as a continuous medium instead of individual “explicit” solvent molecules, most often used in molecular dynamics simulations and in other applications of molecular mechanics. The method is often applied to estimate free energy of solute-solvent interactions in structural and chemical processes, such as folding or conformational transitions of proteins, DNA, RNA, and polysaccharides, association of biological macromolecules with ligands, or transport of drugs across biological membranes.
Waveguide (radio frequency)In radio-frequency engineering and communications engineering, waveguide is a hollow metal pipe used to carry radio waves. This type of waveguide is used as a transmission line mostly at microwave frequencies, for such purposes as connecting microwave transmitters and receivers to their antennas, in equipment such as microwave ovens, radar sets, satellite communications, and microwave radio links. The electromagnetic waves in a (metal-pipe) waveguide may be imagined as travelling down the guide in a zig-zag path, being repeatedly reflected between opposite walls of the guide.
