The stress–energy tensor, sometimes called the stress–energy–momentum tensor or the energy–momentum tensor, is a tensor physical quantity that describes the density and flux of energy and momentum in spacetime, generalizing the stress tensor of Newtonian physics. It is an attribute of matter, radiation, and non-gravitational force fields. This density and flux of energy and momentum are the sources of the gravitational field in the Einstein field equations of general relativity, just as mass density is the source of such a field in Newtonian gravity.
In the mathematical field of differential geometry, a metric tensor is an additional structure on a manifold M that allows defining distances and angles, just as the inner product on a Euclidean space allows defining distances and angles there. More precisely, a metric tensor at a point p of M is a bilinear form defined on the tangent space at p, and a metric tensor on M consists of a metric tensor at each point p of M that varies smoothly with p.
Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure 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. DFT is among the most popular and versatile methods available in condensed-matter physics, computational physics, and computational chemistry.
In classical and quantum mechanics, geometric phase is a phase difference acquired over the course of a cycle, when a system is subjected to cyclic adiabatic processes, which results from the geometrical properties of the parameter space of the Hamiltonian. The phenomenon was independently discovered by S. Pancharatnam (1956), in classical optics and by H. C. Longuet-Higgins (1958) in molecular physics; it was generalized by Michael Berry in (1984). It is also known as the Pancharatnam–Berry phase, Pancharatnam phase, or Berry phase. It can be seen in the conical intersection of potential energy surfaces and in the Aharonov–Bohm effect. Geometric phase around the conical intersection involving the ground electronic state of the C6H3F3+ molecular ion is discussed on pages 385–386 of the textbook by Bunker and Jensen. In the case of the Aharonov–Bohm effect, the adiabatic parameter is the magnetic field enclosed by two interference paths, and it is cyclic in the sense that these two paths form a loop. In the case of the conical intersection, the adiabatic parameters are the molecular coordinates. Apart from quantum mechanics, it arises in a variety of other wave systems, such as classical optics. As a rule of thumb, it can occur whenever there are at least two parameters characterizing a wave in the vicinity of some sort of singularity or hole in the topology; two parameters are required because either the set of nonsingular states will not be simply connected, or there will be nonzero holonomy.
In rotordynamics, the rigid rotor is a mechanical model of rotating systems. An arbitrary rigid rotor is a 3-dimensional rigid object, such as a top. To orient such an object in space requires three angles, known as Euler angles. A special rigid rotor is the linear rotor requiring only two angles to describe, for example of a diatomic molecule. More general molecules are 3-dimensional, such as water, ammonia, or methane.
Local-density approximations (LDA) are a class of approximations to the exchange–correlation (XC) energy functional in density functional theory (DFT) that depend solely upon the value of the electronic density at each point in space. Many approaches can yield local approximations to the XC energy. However, overwhelmingly successful local approximations are those that have been derived from the homogeneous electron gas (HEG) model. In this regard, LDA is generally synonymous with functionals based on the HEG approximation, which are then applied to realistic systems.
The Hückel method or Hückel molecular orbital theory, proposed by Erich Hückel in 1930, is a simple method for calculating molecular orbitals as linear combinations of atomic orbitals. The theory predicts the molecular orbitals for π-electrons in π-delocalized molecules, such as ethylene, benzene, butadiene, and pyridine. It provides the theoretical basis for Hückel's rule that cyclic, planar molecules or ions with π-electrons are aromatic. It was later extended to conjugated molecules such as pyridine, pyrrole and furan that contain atoms other than carbon and hydrogen (heteroatoms). A more dramatic extension of the method to include σ-electrons, known as the extended Hückel method (EHM), was developed by Roald Hoffmann. The extended Hückel method gives some degree of quantitative accuracy for organic molecules in general and was used to provide computational justification for the Woodward–Hoffmann rules. To distinguish the original approach from Hoffmann's extension, the Hückel method is also known as the simple Hückel method (SHM).
Unrestricted Hartree–Fock (UHF) theory is the most common molecular orbital method for open shell molecules where the number of electrons of each spin are not equal. While restricted Hartree–Fock theory uses a single molecular orbital twice, one multiplied by the α spin function and the other multiplied by the β spin function in the Slater determinant, unrestricted Hartree–Fock theory uses different molecular orbitals for the α and β electrons. This has been called a different orbitals for different spins (DODS) method. The result is a pair of coupled Roothaan equations, known as the Pople–Nesbet–Berthier equations.
The Sudarshan-Glauber P representation is a suggested way of writing down the phase space distribution of a quantum system in the phase space formulation of quantum mechanics. The P representation is the quasiprobability distribution in which observables are expressed in normal order. In quantum optics, this representation, formally equivalent to several other representations, is sometimes preferred over such alternative representations to describe light in optical phase space, because typical optical observables, such as the particle number operator, are naturally expressed in normal order. It is named after George Sudarshan and Roy J. Glauber, who worked on the topic in 1963. Despite many useful applications in laser theory and coherence theory, the Sudarshan-Glauber P representation has the peculiarity that it is not always positive, and is not a bona-fide probability function.
In atomic, molecular, and optical physics and quantum chemistry, the molecular Hamiltonian is the Hamiltonian operator representing the energy of the electrons and nuclei in a molecule. This operator and the associated Schrödinger equation play a central role in computational chemistry and physics for computing properties of molecules and aggregates of molecules, such as thermal conductivity, specific heat, electrical conductivity, optical, and magnetic properties, and reactivity.
In many-body theory, the term Green's function is sometimes used interchangeably with correlation function, but refers specifically to correlators of field operators or creation and annihilation operators.
There are various mathematical descriptions of the electromagnetic field that are used in the study of electromagnetism, one of the four fundamental interactions of nature. In this article, several approaches are discussed, although the equations are in terms of electric and magnetic fields, potentials, and charges with currents, generally speaking.
In the mathematical field of linear algebra and convex analysis, the numerical range or field of values of a complex matrix A is the set
In 1927, a year after the publication of the Schrödinger equation, Hartree formulated what are now known as the Hartree equations for atoms, using the concept of self-consistency that Lindsay had introduced in his study of many electron systems in the context of Bohr theory. Hartree assumed that the nucleus together with the electrons formed a spherically symmetric field. The charge distribution of each electron was the solution of the Schrödinger equation for an electron in a potential , derived from the field. Self-consistency required that the final field, computed from the solutions, was self-consistent with the initial field, and he thus called his method the self-consistent field method.
In computational chemistry, spin contamination is the artificial mixing of different electronic spin-states. This can occur when an approximate orbital-based wave function is represented in an unrestricted form – that is, when the spatial parts of α and β spin-orbitals are permitted to differ. Approximate wave functions with a high degree of spin contamination are undesirable. In particular, they are not eigenfunctions of the total spin-squared operator, Ŝ2, but can formally be expanded in terms of pure spin states of higher multiplicities.
In physics, relativistic quantum mechanics (RQM) is any Poincaré covariant formulation of quantum mechanics (QM). This theory is applicable to massive particles propagating at all velocities up to those comparable to the speed of light c, and can accommodate massless particles. The theory has application in high energy physics, particle physics and accelerator physics, as well as atomic physics, chemistry and condensed matter physics. Non-relativistic quantum mechanics refers to the mathematical formulation of quantum mechanics applied in the context of Galilean relativity, more specifically quantizing the equations of classical mechanics by replacing dynamical variables by operators. Relativistic quantum mechanics (RQM) is quantum mechanics applied with special relativity. Although the earlier formulations, like the Schrödinger picture and Heisenberg picture were originally formulated in a non-relativistic background, a few of them also work with special relativity.
Heat transfer physics describes the kinetics of energy storage, transport, and energy transformation by principal energy carriers: phonons, electrons, fluid particles, and photons. Heat is energy stored in temperature-dependent motion of particles including electrons, atomic nuclei, individual atoms, and molecules. Heat is transferred to and from matter by the principal energy carriers. The state of energy stored within matter, or transported by the carriers, is described by a combination of classical and quantum statistical mechanics. The energy is different made (converted) among various carriers. The heat transfer processes are governed by the rates at which various related physical phenomena occur, such as the rate of particle collisions in classical mechanics. These various states and kinetics determine the heat transfer, i.e., the net rate of energy storage or transport. Governing these process from the atomic level to macroscale are the laws of thermodynamics, including conservation of energy.
In theoretical particle physics, the gluon field strength tensor is a second order tensor field characterizing the gluon interaction between quarks.
A set of networks that satisfies given structural characteristics can be treated as a network ensemble. Brought up by Ginestra Bianconi in 2007, the entropy of a network ensemble measures the level of the order or uncertainty of a network ensemble.
The linearized augmented-plane-wave method (LAPW) is an implementation of Kohn-Sham density functional theory (DFT) adapted to periodic materials. It typically goes along with the treatment of both valence and core electrons on the same footing in the context of DFT and the treatment of the full potential and charge density without any shape approximation. This is often referred to as the all-electron full-potential linearized augmented-plane-wave method (FLAPW). It does not rely on the pseudopotential approximation and employs a systematically extendable basis set. These features make it one of the most precise implementations of DFT, applicable to all crystalline materials, regardless of their chemical composition. It can be used as a reference for evaluating other approaches.
