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Electron Correlation
Electronic correlation is the interaction between electrons in the electronic structure of a quantum system. The correlation energy is a measure of how much the movement of one electron is influenced by the presence of all other electrons. Atomic and molecular systems Within the Hartree–Fock method of quantum chemistry, the antisymmetric wave function is approximated by a single Slater determinant. Exact wave functions, however, cannot generally be expressed as single determinants. The single-determinant approximation does not take into account Coulomb correlation, leading to a total electronic energy different from the exact solution of the non-relativistic Schrödinger equation within the Born–Oppenheimer approximation. Therefore, the Hartree–Fock limit is always above this exact energy. The difference is called the ''correlation energy'', a term coined by Löwdin. The concept of the correlation energy was studied earlier by Wigner. A certain amount of electr ... [...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] |
Configuration Interaction
Configuration 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). Due to the long CPU time and large memory required for CI calculations, the method is limited to relatively small systems. In contrast to the Hartree–Fock method, in order to account for electron correlation, CI uses a variational wave function that is a linear combination of configuration state functions (CSFs) built from spin orbitals (denoted by the superscript ''SO''), : \Psi = \sum_ c_ \Phi_^ = c_0\Phi_0^ + c_1\Phi_1^ + where � ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Fermi Liquid
Fermi liquid theory (also known as Landau's Fermi-liquid theory) is a theoretical model of interacting fermions that describes the normal state of the conduction electrons in most metals at sufficiently low temperatures. The theory describes the behavior of Many-body problem, many-body systems of particles in which the interactions between particles may be strong. The phenomenological model, phenomenological theory of Fermi liquids was introduced by the Soviet physicist Lev Davidovich Landau in 1956, and later developed by Alexei Alexeyevich Abrikosov, Alexei Abrikosov and Isaak Markovich Khalatnikov, Isaak Khalatnikov using Feynman diagrams, diagrammatic perturbation theory. The theory explains why some of the properties of an interacting fermion system are very similar to those of the ideal Fermi gas (collection of non-interacting fermions), and why other properties differ. Fermi liquid theory applies most notably to conduction electrons in normal (non-superconductivity, superco ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Wannier Function
The Wannier functions are a complete set of orthogonal functions used in solid-state physics. They were introduced by Gregory Wannier in 1937. Wannier functions are the localized molecular orbitals of crystalline systems. The Wannier functions for different lattice sites in a crystal are orthogonal, allowing a convenient basis for the expansion of electron states in certain regimes. Wannier functions have found widespread use, for example, in the analysis of binding forces acting on electrons. Definition Although, like localized molecular orbitals, Wannier functions can be chosen in many different ways, the original, simplest, and most common definition in solid-state physics is as follows. Choose a single band in a perfect crystal, and denote its Bloch states by :\psi_(\mathbf) = e^u_\mathbf(\mathbf) where ''u''k(r) has the same periodicity as the crystal. Then the Wannier functions are defined by :\phi_(\mathbf) = \frac \sum_ e^ \psi_(\mathbf), where * R is any lattice ve ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Bloch Waves
In condensed matter physics, Bloch's theorem states that solutions to the Schrödinger equation in a periodic potential can be expressed as plane waves modulated by periodic functions. The theorem is named after the Swiss physicist Felix Bloch, who discovered the theorem in 1929. Mathematically, they are written where \mathbf is position, \psi is the wave function, u is a periodic function with the same periodicity as the crystal, the wave vector \mathbf is the crystal momentum vector, e is Euler's number, and i is the imaginary unit. Functions of this form are known as Bloch functions or Bloch states, and serve as a suitable basis for the wave functions or states of electrons in crystalline solids. The description of electrons in terms of Bloch functions, termed Bloch electrons (or less often ''Bloch Waves''), underlies the concept of electronic band structures. These eigenstates are written with subscripts as \psi_, where n is a discrete index, called the band index, ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Condensed Matter Physics
Condensed matter physics is the field of physics that deals with the macroscopic and microscopic physical properties of matter, especially the solid and liquid State of matter, phases, that arise from electromagnetic forces between atoms and electrons. More generally, the subject deals with condensed phases of matter: systems of many constituents with strong interactions among them. More exotic condensed phases include the superconductivity, superconducting phase exhibited by certain materials at extremely low cryogenic temperatures, the ferromagnetic and antiferromagnetic phases of Spin (physics), spins on crystal lattices of atoms, the Bose–Einstein condensates found in ultracold atomic systems, and liquid crystals. Condensed matter physicists seek to understand the behavior of these phases by experiments to measure various material properties, and by applying the physical laws of quantum mechanics, electromagnetism, statistical mechanics, and other theoretical physics, physic ... [...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] |
Møller–Plesset Perturbation Theory
Møller–Plesset perturbation theory (MP) is one of several quantum chemistry post-Hartree–Fock ab initio methods in the field of computational chemistry. It improves on the Hartree–Fock method by adding electron correlation effects by means of Rayleigh–Schrödinger perturbation theory (RS-PT), usually to second (MP2), third (MP3) or fourth (MP4) order. Its main idea was published as early as 1934 by Christian Møller and Milton S. Plesset. Rayleigh–Schrödinger perturbation theory The MP perturbation theory is a special case of RS perturbation theory. In RS theory one considers an unperturbed Hamiltonian operator \hat_, to which a small (often external) perturbation \hat is added: :\hat = \hat_ + \lambda \hat. Here, ''λ'' is an arbitrary real parameter that controls the size of the perturbation. In MP theory the zeroth-order wave function is an exact eigenfunction of the Fock operator, which thus serves as the unperturbed operator. The perturbation is the c ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
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] |
