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.
Quantum chemistryQuantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties.
Quantum computingA quantum computer is a computer that exploits quantum mechanical phenomena. At small scales, physical matter exhibits properties of both particles and waves, and quantum computing leverages this behavior, specifically quantum superposition and entanglement, using specialized hardware that supports the preparation and manipulation of quantum states. Classical physics cannot explain the operation of these quantum devices, and a scalable quantum computer could perform some calculations exponentially faster than any modern "classical" computer.
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.
Quantum error correctionQuantum error correction (QEC) is used in quantum computing to protect quantum information from errors due to decoherence and other quantum noise. Quantum error correction is theorised as essential to achieve fault tolerant quantum computing that can reduce the effects of noise on stored quantum information, faulty quantum gates, faulty quantum preparation, and faulty measurements. This would allow algorithms of greater circuit depth. Classical error correction employs redundancy.
Semi-empirical quantum chemistry methodSemi-empirical quantum chemistry methods are based on the Hartree–Fock formalism, but make many approximations and obtain some parameters from empirical data. They are very important in computational chemistry for treating large molecules where the full Hartree–Fock method without the approximations is too expensive. The use of empirical parameters appears to allow some inclusion of electron correlation effects into the methods. Within the framework of Hartree–Fock calculations, some pieces of information (such as two-electron integrals) are sometimes approximated or completely omitted.
Quantum teleportationQuantum teleportation is a technique for transferring quantum information from a sender at one location to a receiver some distance away. While teleportation is commonly portrayed in science fiction as a means to transfer physical objects from one location to the next, quantum teleportation only transfers quantum information. The sender does not have to know the particular quantum state being transferred. Moreover, the location of the recipient can be unknown, but to complete the quantum teleportation, classical information needs to be sent from sender to receiver.
Loop quantum gravityLoop quantum gravity (LQG) is a theory of quantum gravity, which aims to reconcile quantum mechanics and general relativity, incorporating matter of the Standard Model into the framework established for the intrinsic quantum gravity case. It is an attempt to develop a quantum theory of gravity based directly on Einstein's geometric formulation rather than the treatment of gravity as a mysterious mechanism (force). As a theory LQG postulates that the structure of space and time is composed of finite loops woven into an extremely fine fabric or network.
Quantum channelIn quantum information theory, a quantum channel is a communication channel which can transmit quantum information, as well as classical information. An example of quantum information is the state of a qubit. An example of classical information is a text document transmitted over the Internet. More formally, quantum channels are completely positive (CP) trace-preserving maps between spaces of operators. In other words, a quantum channel is just a quantum operation viewed not merely as the reduced dynamics of a system but as a pipeline intended to carry quantum information.
Ab initioAb initio (ˌæb_ᵻˈnɪʃioʊ ) is a Latin term meaning "from the beginning" and is derived from the Latin ab ("from") + initio, ablative singular of initium ("beginning"). Circa 1600, from Latin, literally "from the beginning", from ablative case of initium "entrance", "beginning", related to verb inire "to go into", "enter upon", "begin". Ab initio (abbreviation: ab init.) is used in several contexts, including the following: In law, ab initio refers to something being the case from the start or from the instant of the act rather than from when the court declared it so.
Fidelity of quantum statesIn quantum mechanics, notably in quantum information theory, fidelity is a measure of the "closeness" of two quantum states. It expresses the probability that one state will pass a test to identify as the other. The fidelity is not a metric on the space of density matrices, but it can be used to define the Bures metric on this space. Given two density operators and , the fidelity is generally defined as the quantity . In the special case where and represent pure quantum states, namely, and , the definition reduces to the squared overlap between the states: .
Quantum gravityQuantum gravity (QG) is a field of theoretical physics that seeks to describe gravity according to the principles of quantum mechanics. It deals with environments in which neither gravitational nor quantum effects can be ignored, such as in the vicinity of black holes or similar compact astrophysical objects, such as neutron stars as well as in the early stages of the universe moments after the Big Bang Three of the four fundamental forces of nature are described within the framework of quantum mechanics and quantum field theory: the electromagnetic interaction, the strong force, and the weak force; this leaves gravity as the only interaction that has not been fully accommodated.
Trapped ion quantum computerA trapped ion quantum computer is one proposed approach to a large-scale quantum computer. Ions, or charged atomic particles, can be confined and suspended in free space using electromagnetic fields. Qubits are stored in stable electronic states of each ion, and quantum information can be transferred through the collective quantized motion of the ions in a shared trap (interacting through the Coulomb force).
Quantum tunnellingIn physics, quantum tunnelling, barrier penetration, or simply tunnelling is a quantum mechanical phenomenon in which an object such as an electron or atom passes through a potential energy barrier that, according to classical mechanics, the object does not have sufficient energy to enter or surmount. Tunneling is a consequence of the wave nature of matter, where the quantum wave function describes the state of a particle or other physical system, and wave equations such as the Schrödinger equation describe their behavior.
Quantum decoherenceQuantum decoherence is the loss of quantum coherence, the process in which a system's behaviour changes from that which can be explained by quantum mechanics to that which can be explained by classical mechanics. In quantum mechanics, particles such as electrons are described by a wave function, a mathematical representation of the quantum state of a system; a probabilistic interpretation of the wave function is used to explain various quantum effects. As long as there exists a definite phase relation between different states, the system is said to be coherent.
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.
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.
QubitIn quantum computing, a qubit (ˈkjuːbɪt) or quantum bit is a basic unit of quantum information—the quantum version of the classic binary bit physically realized with a two-state device. A qubit is a two-state (or two-level) quantum-mechanical system, one of the simplest quantum systems displaying the peculiarity of quantum mechanics. Examples include the spin of the electron in which the two levels can be taken as spin up and spin down; or the polarization of a single photon in which the two states can be taken to be the vertical polarization and the horizontal polarization.
Quantum electrodynamicsIn particle physics, quantum electrodynamics (QED) is the relativistic quantum field theory of electrodynamics. In essence, it describes how light and matter interact and is the first theory where full agreement between quantum mechanics and special relativity is achieved. QED mathematically describes all phenomena involving electrically charged particles interacting by means of exchange of photons and represents the quantum counterpart of classical electromagnetism giving a complete account of matter and light interaction.
Euler methodIn mathematics and computational science, the Euler method (also called the forward Euler method) is a first-order numerical procedure for solving ordinary differential equations (ODEs) with a given initial value. It is the most basic explicit method for numerical integration of ordinary differential equations and is the simplest Runge–Kutta method. The Euler method is named after Leonhard Euler, who first proposed it in his book Institutionum calculi integralis (published 1768–1870).
