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.
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.
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.
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.
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.
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.
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.
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.
Spartan (chemistry software)Spartan is a molecular modelling and computational chemistry application from Wavefunction. It contains code for molecular mechanics, semi-empirical methods, ab initio models, density functional models, post-Hartree–Fock models, and thermochemical recipes including G3(MP2) and T1. Quantum chemistry calculations in Spartan are powered by Q-Chem. Primary functions are to supply information about structures, relative stabilities and other properties of isolated molecules.
Gaussian (software)Gaussian ˈgaʊsiən is a general purpose computational chemistry software package initially released in 1970 by John Pople and his research group at Carnegie Mellon University as Gaussian 70. It has been continuously updated since then. The name originates from Pople's use of Gaussian orbitals to speed up molecular electronic structure calculations as opposed to using Slater-type orbitals, a choice made to improve performance on the limited computing capacities of then-current computer hardware for Hartree–Fock calculations.
Matrix mechanicsMatrix mechanics is a formulation of quantum mechanics created by Werner Heisenberg, Max Born, and Pascual Jordan in 1925. It was the first conceptually autonomous and logically consistent formulation of quantum mechanics. Its account of quantum jumps supplanted the Bohr model's electron orbits. It did so by interpreting the physical properties of particles as matrices that evolve in time. It is equivalent to the Schrödinger wave formulation of quantum mechanics, as manifest in Dirac's bra–ket notation.
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.
WKB approximationIn mathematical physics, the WKB approximation or WKB method is a method for finding approximate solutions to linear differential equations with spatially varying coefficients. It is typically used for a semiclassical calculation in quantum mechanics in which the wavefunction is recast as an exponential function, semiclassically expanded, and then either the amplitude or the phase is taken to be changing slowly. The name is an initialism for Wentzel–Kramers–Brillouin. It is also known as the LG or Liouville–Green method.
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.
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.
Microsoft PowerPointMicrosoft PowerPoint is a presentation program, created by Robert Gaskins and Dennis Austin at a software company named Forethought, Inc. It was released on April 20, 1987, initially for Macintosh computers only. Microsoft acquired PowerPoint for about $14 million three months after it appeared. This was Microsoft's first significant acquisition, and Microsoft set up a new business unit for PowerPoint in Silicon Valley where Forethought had been located.
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.
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.
