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.
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.
Pauli matricesIn mathematical physics and mathematics, the Pauli matrices are a set of three 2 × 2 complex matrices which are Hermitian, involutory and unitary. Usually indicated by the Greek letter sigma (σ), they are occasionally denoted by tau (τ) when used in connection with isospin symmetries. These matrices are named after the physicist Wolfgang Pauli. In quantum mechanics, they occur in the Pauli equation which takes into account the interaction of the spin of a particle with an external electromagnetic field.
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.
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.
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.
Gamma matricesIn mathematical physics, the gamma matrices, also called the Dirac matrices, are a set of conventional matrices with specific anticommutation relations that ensure they generate a matrix representation of the Clifford algebra It is also possible to define higher-dimensional gamma matrices. When interpreted as the matrices of the action of a set of orthogonal basis vectors for contravariant vectors in Minkowski space, the column vectors on which the matrices act become a space of spinors, on which the Clifford algebra of spacetime acts.
Spin glassIn condensed matter physics, a spin glass is a magnetic state characterized by randomness, besides cooperative behavior in freezing of spins at a temperature called 'freezing temperature' Tf. In ferromagnetic solids, component atoms' magnetic spins all align in the same direction. Spin glass when contrasted with a ferromagnet is defined as "disordered" magnetic state in which spins are aligned randomly or without a regular pattern and the couplings too are random.
Quantum networkQuantum networks form an important element of quantum computing and quantum communication systems. Quantum networks facilitate the transmission of information in the form of quantum bits, also called qubits, between physically separated quantum processors. A quantum processor is a small quantum computer being able to perform quantum logic gates on a certain number of qubits. Quantum networks work in a similar way to classical networks. The main difference is that quantum networking, like quantum computing, is better at solving certain problems, such as modeling quantum systems.
Higher-dimensional gamma matricesIn mathematical physics, higher-dimensional gamma matrices generalize to arbitrary dimension the four-dimensional Gamma matrices of Dirac, which are a mainstay of relativistic quantum mechanics. They are utilized in relativistically invariant wave equations for fermions (such as spinors) in arbitrary space-time dimensions, notably in string theory and supergravity. The Weyl–Brauer matrices provide an explicit construction of higher-dimensional gamma matrices for Weyl spinors.
Quantum information scienceQuantum information science is a field that combines the principles of quantum mechanics with information science to study the processing, analysis, and transmission of information. It covers both theoretical and experimental aspects of quantum physics, including the limits of what can be achieved with quantum information. The term quantum information theory is sometimes used, but it does not include experimental research and can be confused with a subfield of quantum information science that deals with the processing of quantum information.
Geometrical frustrationIn condensed matter physics, the term geometrical frustration (or in short: frustration) refers to a phenomenon where atoms tend to stick to non-trivial positions or where, on a regular crystal lattice, conflicting inter-atomic forces (each one favoring rather simple, but different structures) lead to quite complex structures. As a consequence of the frustration in the geometry or in the forces, a plenitude of distinct ground states may result at zero temperature, and usual thermal ordering may be suppressed at higher temperatures.
Quantum entanglementQuantum entanglement is the phenomenon that occurs when a group of particles are generated, interact, or share spatial proximity in a way such that the quantum state of each particle of the group cannot be described independently of the state of the others, including when the particles are separated by a large distance. The topic of quantum entanglement is at the heart of the disparity between classical and quantum physics: entanglement is a primary feature of quantum mechanics not present in classical mechanics.
Dirac fermionIn physics, a Dirac fermion is a spin-1⁄2 particle (a fermion) which is different from its antiparticle. A vast majority of fermions fall under this category. In particle physics, all fermions in the standard model have distinct antiparticles (perhaps excepting neutrinos) and hence are Dirac fermions. They are named after Paul Dirac, and can be modeled with the Dirac equation. A Dirac fermion is equivalent to two Weyl fermions. The counterpart to a Dirac fermion is a Majorana fermion, a particle that must be its own antiparticle.
FermionIn particle physics, a fermion is a particle that follows Fermi–Dirac statistics. Generally, it has a half-odd-integer spin: spin 1/2, spin 3/2, etc. In addition, these particles obey the Pauli exclusion principle. Fermions include all quarks and leptons and all composite particles made of an odd number of these, such as all baryons and many atoms and nuclei. Fermions differ from bosons, which obey Bose–Einstein statistics. Some fermions are elementary particles (such as electrons), and some are composite particles (such as protons).
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.
Quantum cryptographyQuantum cryptography is the science of exploiting quantum mechanical properties to perform cryptographic tasks. The best known example of quantum cryptography is quantum key distribution which offers an information-theoretically secure solution to the key exchange problem. The advantage of quantum cryptography lies in the fact that it allows the completion of various cryptographic tasks that are proven or conjectured to be impossible using only classical (i.e. non-quantum) communication.
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.
Energy profile (chemistry)In theoretical chemistry, an energy profile is a theoretical representation of a chemical reaction or process as a single energetic pathway as the reactants are transformed into products. This pathway runs along the reaction coordinate, which is a parametric curve that follows the pathway of the reaction and indicates its progress; thus, energy profiles are also called reaction coordinate diagrams.
Spin (physics)Spin is an intrinsic form of angular momentum carried by elementary particles, and thus by composite particles such as hadrons, atomic nuclei, and atoms. Spin should not be understood as in the "rotating internal mass" sense: spin is a quantized wave property. The existence of electron spin angular momentum is inferred from experiments, such as the Stern–Gerlach experiment, in which silver atoms were observed to possess two possible discrete angular momenta despite having no orbital angular momentum.
