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Ab initio molecular dynamics in a finite homogeneous electric field
Related concepts (28)
Electric field
An 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.
Dielectric
In 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.
Permittivity
In 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.
Relative permittivity
The 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.
Molecular dynamics
Molecular 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.
Electric displacement field
In 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.
Ab initio quantum chemistry methods
Ab 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.
Electric dipole moment
The 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.
Maxwell's equations
Maxwell's equations, or Maxwell–Heaviside equations, are a set of coupled partial differential equations that, together with the Lorentz force law, form the foundation of classical electromagnetism, classical optics, and electric circuits. The equations provide a mathematical model for electric, optical, and radio technologies, such as power generation, electric motors, wireless communication, lenses, radar, etc. They describe how electric and magnetic fields are generated by charges, currents, and changes of the fields.
Electric potential
The electric potential (also called the electric field potential, potential drop, the electrostatic potential) is defined as the amount of work energy needed per unit of electric charge to move this charge from a reference point to the specific point in an electric field. More precisely, it is the energy per unit charge for a test charge that is so small that the disturbance of the field under consideration is negligible.