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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 spectr ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Quantum Mechanics
Quantum mechanics is the fundamental physical Scientific theory, theory that describes the behavior of matter and of light; its unusual characteristics typically occur at and below the scale of atoms. Reprinted, Addison-Wesley, 1989, It is the foundation of all quantum physics, which includes quantum chemistry, quantum field theory, quantum technology, and quantum information science. Quantum mechanics can describe many systems that classical physics cannot. Classical physics can describe many aspects of nature at an ordinary (macroscopic and Microscopic scale, (optical) microscopic) scale, but is not sufficient for describing them at very small submicroscopic (atomic and subatomic) scales. Classical mechanics can be derived from quantum mechanics as an approximation that is valid at ordinary scales. Quantum systems have Bound state, bound states that are Quantization (physics), quantized to Discrete mathematics, discrete values of energy, momentum, angular momentum, and ot ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Continuous Spectrum
In the physical sciences, the term ''spectrum'' was introduced first into optics by Isaac Newton in the 17th century, referring to the range of colors observed when white light was dispersion (optics), dispersed through a prism (optics), prism. Soon the term referred to a plot of light intensity (physics), intensity or power (physics), power as a function of frequency or wavelength, also known as a ''spectral density plot''. Later it expanded to apply to other waves, such as sound waves and sea waves that could also be measured as a function of frequency (e.g., noise spectrum, sea wave spectrum). It has also been expanded to more abstract "signals", whose power spectrum can be spectrum analyzer, analyzed and signal processing, processed. The term now applies to any signal that can be measured or decomposed along a continuous variable, such as energy in electron spectroscopy or mass-to-charge ratio in mass spectrometry. Spectrum is also used to refer to a graphical representation ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Reduced Planck Constant
The Planck constant, or Planck's constant, denoted by h, is a fundamental physical constant of foundational importance in quantum mechanics: a photon's energy is equal to its frequency multiplied by the Planck constant, and the wavelength of a matter wave equals the Planck constant divided by the associated particle momentum. The constant was postulated by Max Planck in 1900 as a proportionality constant needed to explain experimental black-body radiation. Planck later referred to the constant as the "quantum of action". In 1905, Albert Einstein associated the "quantum" or minimal element of the energy to the electromagnetic wave itself. Max Planck received the 1918 Nobel Prize in Physics "in recognition of the services he rendered to the advancement of Physics by his discovery of energy quanta". In metrology, the Planck constant 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 Pla ... [...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 structure 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 ... [...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 at the Department_of_Physics_and_Astronomy,_University_of_Manchester , University of Manchester based on the 1909 Geiger–Marsden experiments, 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 ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Electron
The electron (, or in nuclear reactions) is a subatomic particle with a negative one elementary charge, elementary electric charge. It is a fundamental particle that comprises the ordinary matter that makes up the universe, along with up quark, up and down quark, down quarks. Electrons are extremely lightweight particles that orbit the positively charged atomic nucleus, nucleus of atoms. Their negative charge is balanced by the positive charge of protons in the nucleus, giving atoms their overall electric charge#Charge neutrality, neutral charge. Ordinary matter is composed of atoms, each consisting of a positively charged nucleus surrounded by a number of orbiting electrons equal to the number of protons. The configuration and energy levels of these orbiting electrons determine the chemical properties of an atom. Electrons are bound to the nucleus to different degrees. The outermost or valence electron, valence electrons are the least tightly bound and are responsible for th ... [...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 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. Historically, the first attempt to obtain the helium spectrum from quantum mechanics was done by Albrecht Unsöld in 1927. Egil Hylleraas obtained an accurate approximation in 1929. Its success was considered to be one of the earliest signs of validity of Schrödinger's wave mechanics. 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 q ... [...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 Thermodynamics, 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 ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Functional (mathematics)
In mathematics, a functional 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 a linear form, which is a linear mapping from a vector space V into its field of scalars (that is, it 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 to a mapping from a space X into the field of 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'' if ''f''(α''x'' + β''y'') = α''f''(''x'') + β ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Global Minimum
In mathematical analysis, the maximum and minimum of a function are, respectively, the greatest and least value taken by the function. Known generically as extremum, they may be defined either within a given range (the ''local'' or ''relative'' extrema) or on the entire domain (the ''global'' or ''absolute'' extrema) of a function. 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. In statistics, the corresponding concept is the sample maximum and minimum. 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''∗, ... [...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 ansatzes or, from German, 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 ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Expectation Value
In probability theory, the expected value (also called expectation, expectancy, expectation operator, mathematical expectation, mean, expectation value, or first moment) is a generalization of the weighted average. Informally, the expected value is the mean of the possible values a random variable can take, weighted by the probability of those outcomes. Since it is obtained through arithmetic, the expected value sometimes may not even be included in the sample data set; it is not the value you would expect to get in reality. 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 \mathbb or . Histo ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
