Quantum mechanicsQuantum mechanics is a fundamental theory in physics that provides a description of the physical properties of nature at the scale of atoms and subatomic particles. It is the foundation of all quantum physics including quantum chemistry, quantum field theory, quantum technology, and quantum information science. Classical physics, the collection of theories that existed before the advent of quantum mechanics, describes many aspects of nature at an ordinary (macroscopic) scale, but is not sufficient for describing them at small (atomic and subatomic) scales.
ParticleIn the physical sciences, a particle (or corpuscule in older texts) is a small localized object which can be described by several physical or chemical properties, such as volume, density, or mass. They vary greatly in size or quantity, from subatomic particles like the electron, to microscopic particles like atoms and molecules, to macroscopic particles like powders and other granular materials. Particles can also be used to create scientific models of even larger objects depending on their density, such as humans moving in a crowd or celestial bodies in motion.
Introduction to quantum mechanicsQuantum mechanics is the study of matter and its interactions with energy on the scale of atomic and subatomic particles. By contrast, classical physics explains matter and energy only on a scale familiar to human experience, including the behavior of astronomical bodies such as the moon. Classical physics is still used in much of modern science and technology. However, towards the end of the 19th century, scientists discovered phenomena in both the large (macro) and the small (micro) worlds that classical physics could not explain.
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.
Interpretations of quantum mechanicsAn interpretation of quantum mechanics is an attempt to explain how the mathematical theory of quantum mechanics might correspond to experienced reality. Although quantum mechanics has held up to rigorous and extremely precise tests in an extraordinarily broad range of experiments, there exist a number of contending schools of thought over their interpretation. These views on interpretation differ on such fundamental questions as whether quantum mechanics is deterministic or stochastic, local or non-local, which elements of quantum mechanics can be considered real, and what the nature of measurement is, among other matters.
Mathematical formulation of quantum mechanicsThe mathematical formulations of quantum mechanics are those mathematical formalisms that permit a rigorous description of quantum mechanics. This mathematical formalism uses mainly a part of functional analysis, especially Hilbert spaces, which are a kind of linear space. Such are distinguished from mathematical formalisms for physics theories developed prior to the early 1900s by the use of abstract mathematical structures, such as infinite-dimensional Hilbert spaces (L2 space mainly), and operators on these spaces.
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.
Wave functionIn quantum physics, a wave function (or wavefunction), represented by the Greek letter Ψ, is a mathematical description of the quantum state of an isolated quantum system. In the Copenhagen interpretation of quantum mechanics, the wave function is a complex-valued probability amplitude; the probabilities for the possible results of the measurements made on a measured system can be derived from the wave function. The most common symbols for a wave function are the Greek letters ψ and Ψ (lower-case and capital psi, respectively).
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.
Measurement in quantum mechanicsIn quantum physics, a measurement is the testing or manipulation of a physical system to yield a numerical result. A fundamental feature of quantum theory is that the predictions it makes are probabilistic. The procedure for finding a probability involves combining a quantum state, which mathematically describes a quantum system, with a mathematical representation of the measurement to be performed on that system. The formula for this calculation is known as the Born rule.
Subatomic particleIn physics, a subatomic particle is a particle smaller than an atom. According to the Standard Model of particle physics, a subatomic particle can be either a composite particle, which is composed of other particles (for example, a proton, neutron, or meson), or an elementary particle, which is not composed of other particles (for example, an electron, photon, or muon). Particle physics and nuclear physics study these particles and how they interact.
ElectronThe electron (_Electron or _beta-) is a subatomic particle with a negative one elementary electric charge. Electrons belong to the first generation of the lepton particle family, and are generally thought to be elementary particles because they have no known components or substructure. The electron's mass is approximately 1/1836 that of the proton. Quantum mechanical properties of the electron include an intrinsic angular momentum (spin) of a half-integer value, expressed in units of the reduced Planck constant, ħ.
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.
History of quantum mechanicsThe history of quantum mechanics is a fundamental part of the history of modern physics. The major chapters of this history begin with the emergence of quantum ideas to explain individual phenomena -- blackbody radiation, the photoelectric effect, solar emission spectra -- an era called the Old or Older quantum theories. The invention of wave mechanics by Schrodinger and expanded by many others triggers the "modern" era beginning around 1925.
Relational quantum mechanicsRelational quantum mechanics (RQM) is an interpretation of quantum mechanics which treats the state of a quantum system as being observer-dependent, that is, the state is the relation between the observer and the system. This interpretation was first delineated by Carlo Rovelli in a 1994 preprint, and has since been expanded upon by a number of theorists. It is inspired by the key idea behind special relativity, that the details of an observation depend on the reference frame of the observer, and uses some ideas from Wheeler on quantum information.
Electron densityElectron density or electronic density is the measure of the probability of an electron being present at an infinitesimal element of space surrounding any given point. It is a scalar quantity depending upon three spatial variables and is typically denoted as either or . The density is determined, through definition, by the normalised -electron wavefunction which itself depends upon variables ( spatial and spin coordinates). Conversely, the density determines the wave function modulo up to a phase factor, providing the formal foundation of density functional theory.
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.
Uncertainty principleIn quantum mechanics, the uncertainty principle (also known as Heisenberg's uncertainty principle) is any of a variety of mathematical inequalities asserting a fundamental limit to the product of the accuracy of certain related pairs of measurements on a quantum system, such as position, x, and momentum, p. Such paired-variables are known as complementary variables or canonically conjugate variables.
Pilot wave theoryIn theoretical physics, the pilot wave theory, also known as Bohmian mechanics, was the first known example of a hidden-variable theory, presented by Louis de Broglie in 1927. Its more modern version, the de Broglie–Bohm theory, interprets quantum mechanics as a deterministic theory, avoiding troublesome notions such as wave–particle duality, instantaneous wave function collapse, and the paradox of Schrödinger's cat. To solve these problems, the theory is inherently nonlocal.
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.
