|
Variational Method (quantum Mechanics)
In quantum mechanics, the variational method is one way of finding approximations to the lowest energy eigenstate or ground state, and some excited states. This allows calculating approximate wavefunctions such as molecular orbitals. The basis for this method is the variational principle. The method consists of choosing a "trial wavefunction" depending on one or more parameters, and finding the values of these parameters for which the expectation value of the energy is the lowest possible. The wavefunction obtained by fixing the parameters to such values is then an approximation to the ground state wavefunction, and the expectation value of the energy in that state is an upper bound to the ground state energy. The Hartree–Fock method, Density matrix renormalization group, and Ritz method apply the variational method. Description Suppose we are given a Hilbert space and a Hermitian operator over it called the Hamiltonian H . Ignoring complications about continuous spectra, w ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Quantum Mechanics
Quantum 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. Most theories in classical physics can be derived from quantum mechanics as an approximation valid at large (macroscopic) scale. Quantum mechanics differs from classical physics in that energy, momentum, angular momentum, and other quantities of a bound system are restricted to discrete values ( quantization); objects have characteristics of both particles and waves (wave–particle duality); and there are limits to ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Continuous Spectrum
In physics, a continuous spectrum usually means a set of attainable values for some physical quantity (such as energy or wavelength) that is best described as an interval of real numbers, as opposed to a discrete spectrum, a set of attainable values that is discrete in the mathematical sense, where there is a positive gap between each value and the next one. The classical example of a continuous spectrum, from which the name is derived, is the part of the spectrum of the light emitted by excited atoms of hydrogen that is due to free electrons becoming bound to a hydrogen ion and emitting photons, which are smoothly spread over a wide range of wavelengths, in contrast to the discrete lines due to electrons falling from some bound quantum state to a state of lower energy. As in that classical example, the term is most often used when the range of values of a physical quantity may have both a continuous and a discrete part, whether at the same time or in different situations. I ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Reduced Planck Constant
The Planck constant, or Planck's constant, is a fundamental physical constant of foundational importance in quantum mechanics. The constant gives the relationship between the energy of a photon and its frequency, and by the mass-energy equivalence, the relationship between mass and frequency. Specifically, a photon's energy is equal to its frequency multiplied by the Planck constant. The constant is generally denoted by h. The reduced Planck constant, or Dirac constant, equal to the constant divided by 2 \pi, is denoted by \hbar. In metrology it is used, together with other constants, to define the kilogram, the SI unit of mass. The SI units are defined in such a way that, when the Planck constant is expressed in SI units, it has the exact value The constant was first postulated by Max Planck in 1900 as part of a solution to the ultraviolet catastrophe. At the end of the 19th century, accurate measurements of the spectrum of black body radiation existed, but the distribut ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Fine Structure
In atomic physics, the fine structure describes the splitting of the spectral lines of atoms due to electron spin and relativistic corrections to the non-relativistic Schrödinger equation. It was first measured precisely for the hydrogen atom by Albert A. Michelson and Edward W. Morley in 1887, laying the basis for the theoretical treatment by Arnold Sommerfeld, introducing the fine-structure constant. Background Gross structure The ''gross structure'' of line spectra is the line spectra predicted by the quantum mechanics of non-relativistic electrons with no spin. For a hydrogenic atom, the gross structure energy levels only depend on the principal quantum number ''n''. However, a more accurate model takes into account relativistic and spin effects, which break the degeneracy of the energy levels and split the spectral lines. The scale of the fine structure splitting relative to the gross structure energies is on the order of (''Zα'')2, where ''Z'' is the atomic number a ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Atomic Nucleus
The atomic nucleus is the small, dense region consisting of protons and neutrons at the center of an atom, discovered in 1911 by Ernest Rutherford based on the 1909 Geiger–Marsden gold foil experiment. After the discovery of the neutron in 1932, models for a nucleus composed of protons and neutrons were quickly developed by Dmitri Ivanenko and Werner Heisenberg. An atom is composed of a positively charged nucleus, with a cloud of negatively charged electrons surrounding it, bound together by electrostatic force. Almost all of the mass of an atom is located in the nucleus, with a very small contribution from the electron cloud. Protons and neutrons are bound together to form a nucleus by the nuclear force. The diameter of the nucleus is in the range of () for hydrogen (the diameter of a single proton) to about for uranium. These dimensions are much smaller than the diameter of the atom itself (nucleus + electron cloud), by a factor of about 26,634 (uranium atomic radiu ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Electron
The electron ( or ) 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, . Being fermions, no two electrons can occupy the same quantum state, in accordance with the Pauli exclusion principle. Like all elementary particles, electrons exhibit properties of both particles and waves: They can collide with other particles and can be diffracted like light. The wave properties of electrons are easier to observe with experiments than those of other particles like neutrons and protons because electrons have a lower mass and hence a longer de Broglie wavele ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Helium Atom
A helium atom is an atom of the chemical element helium. Helium is composed of two electrons bound by the electromagnetic force to a nucleus containing two protons along with either one or two neutrons, depending on the isotope, held together by the strong force. Unlike for hydrogen, a closed-form solution to the Schrödinger equation for the helium atom has not been found. However, various approximations, such as the Hartree–Fock method, can be used to estimate the ground state energy and wavefunction of the atom. Introduction The quantum mechanical description of the helium atom is of special interest, because it is the simplest multi-electron system and can be used to understand the concept of quantum entanglement. The Hamiltonian of helium, considered as a three-body system of two electrons and a nucleus and after separating out the centre-of-mass motion, can be written as H(\mathbf_1,\, \mathbf_2) = \sum_\left(-\frac \nabla^2_ -\frac\right) - \frac \nabla_ \cdot \nabla_ ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Quantum Chemistry
Quantum 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 Molecule, molecules, Material, 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 function, wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties. Quantum chemistry is also concerned with the computation of quantum effects on molecular dynamics and chemical kinetics. Chemists rely heavily on spectroscopy through which information regarding the Quantization (physics), quantization of energy on a molecular scale can be obtained. Common metho ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Functional (mathematics)
In mathematics, a functional (as a noun) is a certain type of function. The exact definition of the term varies depending on the subfield (and sometimes even the author). * In linear algebra, it is synonymous with linear forms, which are linear mapping from a vector space V into its Field (mathematics), field of scalars (that is, an element of the dual space V^*) "Let ''E'' be a free module over a commutative ring ''A''. We view ''A'' as a free module of rank 1 over itself. By the dual module ''E''∨ of ''E'' we shall mean the module Hom(''E'', ''A''). Its elements will be called functionals. Thus a functional on ''E'' is an ''A''-linear map ''f'' : ''E'' → ''A''." * In functional analysis and related fields, it refers more generally to a mapping from a space X into the field of Real numbers, real or complex numbers. "A numerical function ''f''(''x'') defined on a normed linear space ''R'' will be called a ''functional''. A functional ''f''(''x'') is said to be ''linear'' ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Global Minimum
In mathematical analysis, the maxima and minima (the respective plurals of maximum and minimum) of a function, known collectively as extrema (the plural of extremum), are the largest and smallest value of the function, either within a given range (the ''local'' or ''relative'' extrema), or on the entire domain (the ''global'' or ''absolute'' extrema). Pierre de Fermat was one of the first mathematicians to propose a general technique, adequality, for finding the maxima and minima of functions. As defined in set theory, the maximum and minimum of a set are the greatest and least elements in the set, respectively. Unbounded infinite sets, such as the set of real numbers, have no minimum or maximum. Definition A real-valued function ''f'' defined on a domain ''X'' has a global (or absolute) maximum point at ''x''∗, if for all ''x'' in ''X''. Similarly, the function has a global (or absolute) minimum point at ''x''∗, if for all ''x'' in ''X''. The value of the function at a m ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Ansatz
In physics and mathematics, an ansatz (; , meaning: "initial placement of a tool at a work piece", plural Ansätze ; ) is an educated guess or an additional assumption made to help solve a problem, and which may later be verified to be part of the solution by its results. Use An ansatz is the establishment of the starting equation(s), the theorem(s), or the value(s) describing a mathematical or physical problem or solution. It typically provides an initial estimate or framework to the solution of a mathematical problem, and can also take into consideration the boundary conditions (in fact, an ansatz is sometimes thought of as a "trial answer" and an important technique in solving differential equations). After an ansatz, which constitutes nothing more than an assumption, has been established, the equations are solved more precisely for the general function of interest, which then constitutes a confirmation of the assumption. In essence, an ansatz makes assumptions about the form o ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Expectation Value
In probability theory, the expected value (also called expectation, expectancy, mathematical expectation, mean, average, or first moment) is a generalization of the weighted average. Informally, the expected value is the arithmetic mean of a large number of independently selected outcomes of a random variable. The expected value of a random variable with a finite number of outcomes is a weighted average of all possible outcomes. In the case of a continuum of possible outcomes, the expectation is defined by integration. In the axiomatic foundation for probability provided by measure theory, the expectation is given by Lebesgue integration. The expected value of a random variable is often denoted by , , or , with also often stylized as or \mathbb. History The idea of the expected value originated in the middle of the 17th century from the study of the so-called problem of points, which seeks to divide the stakes ''in a fair way'' between two players, who have to en ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
