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.
Molecular design softwareMolecular design software is notable software for molecular modeling, that provides special support for developing molecular models de novo. In contrast to the usual molecular modeling programs, such as for molecular dynamics and quantum chemistry, such software directly supports the aspects related to constructing molecular models, including: Molecular graphics interactive molecular drawing and conformational editing building polymeric molecules, crystals, and solvated systems partial charges development g
Molecular modellingMolecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. The methods are used in the fields of computational chemistry, drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies. The simplest calculations can be performed by hand, but inevitably computers are required to perform molecular modelling of any reasonably sized system.
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.
Matter waveMatter waves are a central part of the theory of quantum mechanics, being half of wave–particle duality. All matter exhibits wave-like behavior. For example, a beam of electrons can be diffracted just like a beam of light or a water wave. The concept that matter behaves like a wave was proposed by French physicist Louis de Broglie (dəˈbrɔɪ) in 1924, and so matter waves are also known as de Broglie waves.
WaveIn physics, mathematics, engineering, and related fields, a wave is a propagating dynamic disturbance (change from equilibrium) of one or more quantities. Waves can be periodic, in which case those quantities oscillate repeatedly about an equilibrium (resting) value at some frequency. When the entire waveform moves in one direction, it is said to be a traveling wave; by contrast, a pair of superimposed periodic waves traveling in opposite directions makes a standing wave.
Wave–particle dualityWave–particle duality is the concept in quantum mechanics that quantum entities exhibit both particle and a wave properties according to the experimental circumstances. It expresses the inability of the classical concepts "particle" or "wave" to fully describe the behaviour of quantum-scale objects. As Albert Einstein wrote: It seems as though we must use sometimes the one theory and sometimes the other, while at times we may use either. We are faced with a new kind of difficulty.
Wave packetIn physics, a wave packet (also known as a wave train or wave group) is a short burst of localized wave action that travels as a unit, outlined by an envelope. A wave packet can be analyzed into, or can be synthesized from, a potentially-infinite set of component sinusoidal waves of different wavenumbers, with phases and amplitudes such that they interfere constructively only over a small region of space, and destructively elsewhere.
Index of wave articlesThis is a list of wave topics. 21 cm line Abbe prism Absorption spectroscopy Absorption spectrum Absorption wavemeter Acoustic wave Acoustic wave equation Acoustics Acousto-optic effect Acousto-optic modulator Acousto-optics Airy disc Airy wave theory Alfvén wave Alpha waves Amphidromic point Amplitude Amplitude modulation Animal echolocation Antarctic Circumpolar Wave Antiphase Aquamarine Power Arrayed waveguide grating Artificial wave Atmospheric diffraction Atmospheric wave Atmospheric waveguide Atom la
Schrödinger equationThe Schrödinger equation is a linear partial differential equation that governs the wave function of a quantum-mechanical system. Its discovery was a significant landmark in the development of quantum mechanics. The equation is named after Erwin Schrödinger, who postulated the equation in 1925 and published it in 1926, forming the basis for the work that resulted in his Nobel Prize in Physics in 1933. Conceptually, the Schrödinger equation is the quantum counterpart of Newton's second law in classical mechanics.
Coherent stateIn physics, specifically in quantum mechanics, a coherent state is the specific quantum state of the quantum harmonic oscillator, often described as a state which has dynamics most closely resembling the oscillatory behavior of a classical harmonic oscillator. It was the first example of quantum dynamics when Erwin Schrödinger derived it in 1926, while searching for solutions of the Schrödinger equation that satisfy the correspondence principle.
Schrödinger pictureIn physics, the Schrödinger picture or Schrödinger representation is a formulation of quantum mechanics in which the state vectors evolve in time, but the operators (observables and others) are mostly constant with respect to time (an exception is the Hamiltonian which may change if the potential changes). This differs from the Heisenberg picture which keeps the states constant while the observables evolve in time, and from the interaction picture in which both the states and the observables evolve in time.
Squeezed coherent stateIn physics, a squeezed coherent state is a quantum state that is usually described by two non-commuting observables having continuous spectra of eigenvalues. Examples are position and momentum of a particle, and the (dimension-less) electric field in the amplitude (phase 0) and in the mode (phase 90°) of a light wave (the wave's quadratures). The product of the standard deviations of two such operators obeys the uncertainty principle: and , respectively.
Interaction designInteraction design, often abbreviated as IxD, is "the practice of designing interactive digital products, environments, systems, and services." While interaction design has an interest in form (similar to other design fields), its main area of focus rests on behavior. Rather than analyzing how things are, interaction design synthesizes and imagines things as they could be. This element of interaction design is what characterizes IxD as a design field, as opposed to a science or engineering field.
Basis (linear algebra)In mathematics, a set B of vectors in a vector space V is called a basis (: bases) if every element of V may be written in a unique way as a finite linear combination of elements of B. The coefficients of this linear combination are referred to as components or coordinates of the vector with respect to B. The elements of a basis are called . Equivalently, a set B is a basis if its elements are linearly independent and every element of V is a linear combination of elements of B.
Hamiltonian (quantum mechanics)In quantum mechanics, the Hamiltonian of a system is an operator corresponding to the total energy of that system, including both kinetic energy and potential energy. Its spectrum, the system's energy spectrum or its set of energy eigenvalues, is the set of possible outcomes obtainable from a measurement of the system's total energy. Due to its close relation to the energy spectrum and time-evolution of a system, it is of fundamental importance in most formulations of quantum theory.
Interaction techniqueAn interaction technique, user interface technique or input technique is a combination of hardware and software elements that provides a way for computer users to accomplish a single task. For example, one can go back to the previously visited page on a Web browser by either clicking a button, pressing a key, performing a mouse gesture or uttering a speech command. It is a widely used term in human-computer interaction. In particular, the term "new interaction technique" is frequently used to introduce a novel user interface design idea.
Orthonormal basisIn mathematics, particularly linear algebra, an orthonormal basis for an inner product space V with finite dimension is a basis for whose vectors are orthonormal, that is, they are all unit vectors and orthogonal to each other. For example, the standard basis for a Euclidean space is an orthonormal basis, where the relevant inner product is the dot product of vectors. The of the standard basis under a rotation or reflection (or any orthogonal transformation) is also orthonormal, and every orthonormal basis for arises in this fashion.
Standard basisIn mathematics, the standard basis (also called natural basis or canonical basis) of a coordinate vector space (such as or ) is the set of vectors, each of whose components are all zero, except one that equals 1. For example, in the case of the Euclidean plane formed by the pairs (x, y) of real numbers, the standard basis is formed by the vectors Similarly, the standard basis for the three-dimensional space is formed by vectors Here the vector ex points in the x direction, the vector ey points in the y direction, and the vector ez points in the z direction.
Human–computer interactionHuman–computer interaction (HCI) is research in the design and the use of computer technology, which focuses on the interfaces between people (users) and computers. HCI researchers observe the ways humans interact with computers and design technologies that allow humans to interact with computers in novel ways. A device that allows interaction between human being and a computer is known as a "Human-computer Interface (HCI)".
