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.
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.
PolarizerA polarizer or polariser (see spelling differences) is an optical filter that lets light waves of a specific polarization pass through while blocking light waves of other polarizations. It can filter a beam of light of undefined or mixed polarization into a beam of well-defined polarization, that is polarized light. The common types of polarizers are linear polarizers and circular polarizers. Polarizers are used in many optical techniques and instruments, and polarizing filters find applications in photography and LCD technology.
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.
Energy minimizationIn the field of computational chemistry, energy minimization (also called energy optimization, geometry minimization, or geometry optimization) is the process of finding an arrangement in space of a collection of atoms where, according to some computational model of chemical bonding, the net inter-atomic force on each atom is acceptably close to zero and the position on the potential energy surface (PES) is a stationary point (described later).
Interatomic potentialInteratomic potentials are mathematical functions to calculate the potential energy of a system of atoms with given positions in space. Interatomic potentials are widely used as the physical basis of molecular mechanics and molecular dynamics simulations in computational chemistry, computational physics and computational materials science to explain and predict materials properties.
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.
Quantum wellA quantum well is a potential well with only discrete energy values. The classic model used to demonstrate a quantum well is to confine particles, which were initially free to move in three dimensions, to two dimensions, by forcing them to occupy a planar region. The effects of quantum confinement take place when the quantum well thickness becomes comparable to the de Broglie wavelength of the carriers (generally electrons and holes), leading to energy levels called "energy subbands", i.e.
Multi-configurational self-consistent fieldMulti-configurational self-consistent field (MCSCF) is a method in quantum chemistry used to generate qualitatively correct reference states of molecules in cases where Hartree–Fock and density functional theory are not adequate (e.g., for molecular ground states which are quasi-degenerate with low-lying excited states or in bond-breaking situations). It uses a linear combination of configuration state functions (CSF), or configuration determinants, to approximate the exact electronic wavefunction of an atom or molecule.
Coupled clusterCoupled cluster (CC) is a numerical technique used for describing many-body systems. Its most common use is as one of several post-Hartree–Fock ab initio quantum chemistry methods in the field of computational chemistry, but it is also used in nuclear physics. Coupled cluster essentially takes the basic Hartree–Fock molecular orbital method and constructs multi-electron wavefunctions using the exponential cluster operator to account for electron correlation. Some of the most accurate calculations for small to medium-sized molecules use this method.
Water modelIn computational chemistry, a water model is used to simulate and thermodynamically calculate water clusters, liquid water, and aqueous solutions with explicit solvent. The models are determined from quantum mechanics, molecular mechanics, experimental results, and these combinations. To imitate a specific nature of molecules, many types of models have been developed. In general, these can be classified by the following three points; (i) the number of interaction points called site, (ii) whether the model is rigid or flexible, (iii) whether the model includes polarization effects.
Quantum stateIn quantum physics, a quantum state is a mathematical entity that embodies the knowledge of a quantum system. Quantum mechanics specifies the construction, evolution, and measurement of a quantum state. The result is a quantum mechanical prediction for the system represented by the state. Knowledge of the quantum state together with the quantum mechanical rules for the system's evolution in time exhausts all that can be known about a quantum system. Quantum states may be defined in different ways for different kinds of systems or problems.
Quantum Zeno effectThe quantum Zeno effect (also known as the Turing paradox) is a feature of quantum-mechanical systems allowing a particle's time evolution to be slowed down by measuring it frequently enough with respect to some chosen measurement setting. Sometimes this effect is interpreted as "a system cannot change while you are watching it". One can "freeze" the evolution of the system by measuring it frequently enough in its known initial state.
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.
Quantum dotQuantum dots (QDs) – also called semiconductor nanocrystals, are semiconductor particles a few nanometres in size, having optical and electronic properties that differ from those of larger particles as a result of quantum mechanics. They are a central topic in nanotechnology and materials science. When the quantum dots are illuminated by UV light, an electron in the quantum dot can be excited to a state of higher energy. In the case of a semiconducting quantum dot, this process corresponds to the transition of an electron from the valence band to the conductance band.
Liquid-crystal displayA liquid-crystal display (LCD) is a flat-panel display or other electronically modulated optical device that uses the light-modulating properties of liquid crystals combined with polarizers. Liquid crystals do not emit light directly but instead use a backlight or reflector to produce images in color or monochrome. LCDs are available to display arbitrary images (as in a general-purpose computer display) or fixed images with low information content, which can be displayed or hidden: preset words, digits, and seven-segment displays (as in a digital clock) are all examples of devices with these displays.
Quantum field theoryIn theoretical physics, quantum field theory (QFT) is a theoretical framework that combines classical field theory, special relativity, and quantum mechanics. QFT is used in particle physics to construct physical models of subatomic particles and in condensed matter physics to construct models of quasiparticles. QFT treats particles as excited states (also called quanta) of their underlying quantum fields, which are more fundamental than the particles.
Quantum opticsQuantum optics is a branch of atomic, molecular, and optical physics dealing with how individual quanta of light, known as photons, interact with atoms and molecules. It includes the study of the particle-like properties of photons. Photons have been used to test many of the counter-intuitive predictions of quantum mechanics, such as entanglement and teleportation, and are a useful resource for quantum information processing. Light propagating in a restricted volume of space has its energy and momentum quantized according to an integer number of particles known as photons.
Gauge theoryIn physics, a gauge theory is a field theory in which the Lagrangian is invariant under local transformations according to certain smooth families of operations (Lie groups). The term gauge refers to any specific mathematical formalism to regulate redundant degrees of freedom in the Lagrangian of a physical system. The transformations between possible gauges, called gauge transformations, form a Lie group—referred to as the symmetry group or the gauge group of the theory. Associated with any Lie group is the Lie algebra of group generators.
