Stationary-action principleThe stationary-action principle – also known as the principle of least action – is a variational principle that, when applied to the action of a mechanical system, yields the equations of motion for that system. The principle states that the trajectories (i.e. the solutions of the equations of motion) are stationary points of the system's action functional. The principle can be used to derive Newtonian, Lagrangian and Hamiltonian equations of motion, and even general relativity, as well as classical electrodynamics and quantum field theory.
The Big Bang TheoryThe Big Bang Theory is an American television sitcom created by Chuck Lorre and Bill Prady, both of whom served as executive producers on the series, along with Steven Molaro. The three of them also served as head writers. It aired on CBS from September 24, 2007 to May 16, 2019, running for 12 seasons and 279 episodes.
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.
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.
Multi-configurational self-consistent fieldMulti-configurational self-consistent field (MCSCF) is a method in quantum chemistry used to generate qualitatively correct reference states of molecules in cases where Hartree–Fock and density functional theory are not adequate (e.g., for molecular ground states which are quasi-degenerate with low-lying excited states or in bond-breaking situations). It uses a linear combination of configuration state functions (CSF), or configuration determinants, to approximate the exact electronic wavefunction of an atom or molecule.
Configuration interactionConfiguration interaction (CI) is a post-Hartree–Fock linear variational method for solving the nonrelativistic Schrödinger equation within the Born–Oppenheimer approximation for a quantum chemical multi-electron system. Mathematically, configuration simply describes the linear combination of Slater determinants used for the wave function. In terms of a specification of orbital occupation (for instance, (1s)2(2s)2(2p)1...), interaction means the mixing (interaction) of different electronic configurations (states).
Hartree–Fock methodIn computational physics and chemistry, the Hartree–Fock (HF) method is a method of approximation for the determination of the wave function and the energy of a quantum many-body system in a stationary state. The Hartree–Fock method often assumes that the exact N-body wave function of the system can be approximated by a single Slater determinant (in the case where the particles are fermions) or by a single permanent (in the case of bosons) of N spin-orbitals.
Density functional theoryDensity-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.
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.
Energy minimizationIn the field of computational chemistry, energy minimization (also called energy optimization, geometry minimization, or geometry optimization) is the process of finding an arrangement in space of a collection of atoms where, according to some computational model of chemical bonding, the net inter-atomic force on each atom is acceptably close to zero and the position on the potential energy surface (PES) is a stationary point (described later).
Hamilton's principleIn physics, Hamilton's principle is William Rowan Hamilton's formulation of the principle of stationary action. It states that the dynamics of a physical system are determined by a variational problem for a functional based on a single function, the Lagrangian, which may contain all physical information concerning the system and the forces acting on it. The variational problem is equivalent to and allows for the derivation of the differential equations of motion of the physical system.
