|
Harris Functional
In density functional theory (DFT), the Harris energy functional is a non-self-consistent approximation to the Kohn–Sham equations, Kohn–Sham density functional theory. It gives the energy of a combined system as a function of the electronic density, electronic densities of the isolated parts. The energy of the Harris functional varies much less than the energy of the Kohn–Sham functional as the density moves away from the converged density. Background Kohn–Sham equations are the one-electron equations that must be solved in a Self-consistency, self-consistent fashion in order to find the Ground State, ground state Electron density, density of a system of Many-body theory, interacting electrons: : \left( \frac\nabla^2+v_[n]+v_[n] +v_(r)\right)\phi_j(r)=\epsilon_j \phi_j(r). The density, n, is given by that of the Slater determinant formed by the Molecular orbital, spin-orbitals of the occupied states: : n(r)=\sum_ f_j \vert \phi_j (r) \vert ^2, where the coefficients ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Density Functional Theory
Density-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. DFT is among the most popular and versatile methods available in condensed-matter physics, computational physics, and computational chemistry. DFT has been very popular for calculations in solid-state physics since the 1970s. However, DFT was not considered accurate enough for calculations in quantum chemistry until the 1990s, when the approximations used in the theory were greatly refined to better model the exchange and correlation interactio ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Electronic 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 electron ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
CP2K
CP2K is a freely available ( GPL) quantum chemistry and solid state physics program package, written in Fortran 2008, to perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. It provides a general framework for different methods: density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW) via LDA, GGA, MP2, or RPA levels of theory, classical pair and many-body potentials, semi-empirical ( AM1, PM3, MNDO, MNDOd, PM6) and tight-binding Hamiltonians, as well as Quantum Mechanics/Molecular Mechanics (QM/MM) hybrid schemes relying on the Gaussian Expansion of the Electrostatic Potential (GEEP). The Gaussian and Augmented Plane Waves method (GAPW) as an extension of the GPW method allows for all-electron calculations. CP2K can do simulations of molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, and transition ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Tight Binding
In solid-state physics, the tight-binding model (or TB model) is an approach to the calculation of electronic band structure using an approximate set of wave functions based upon superposition of wave functions for isolated atoms located at each atomic site. The method is closely related to the LCAO method (linear combination of atomic orbitals method) used in chemistry. Tight-binding models are applied to a wide variety of solids. The model gives good qualitative results in many cases and can be combined with other models that give better results where the tight-binding model fails. Though the tight-binding model is a one-electron model, the model also provides a basis for more advanced calculations like the calculation of surface states and application to various kinds of many-body problem and quasiparticle calculations. Introduction The name "tight binding" of this electronic band structure model suggests that this quantum mechanical model describes the properties of tight ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Energy Functional
The energy functional is the total energy of a certain system, as a functional of the system's state. In the energy methods of simulating the dynamics of complex structures, a state of the system is often described as an element of an appropriate function space. To be in this state, the system pays a certain cost in terms of energy required by the state. This energy is a scalar quantity, a function of the state, hence the term ''functional''. The system tends to develop from the state with higher energy (higher cost) to the state with lower energy, thus local minima of this functional are usually related to the stable stationary states. Studying such states is part of the optimization problems, where the terms ''energy functional'' or ''cost functional'' are often used to describe the objective function. Examples * In Hamiltonian systems, the energy functional is given by the Hamiltonian. See also * Action (physics) * Density functional theory * Hamilton's principle * History ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Electronic Band Structure
In solid-state physics, the electronic band structure (or simply band structure) of a solid describes the range of energy levels that electrons may have within it, as well as the ranges of energy that they may not have (called ''band gaps'' or ''forbidden bands''). Band theory derives these bands and band gaps by examining the allowed quantum mechanical wave functions for an electron in a large, periodic lattice of atoms or molecules. Band theory has been successfully used to explain many physical properties of solids, such as electrical resistivity and optical absorption, and forms the foundation of the understanding of all solid-state devices (transistors, solar cells, etc.). Why bands and band gaps occur The electrons of a single, isolated atom occupy atomic orbitals each of which has a discrete energy level. When two or more atoms join together to form a molecule, their atomic orbitals overlap and hybridize. Similarly, if a large number ''N'' of identical atoms c ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Eigenvalues And Eigenvectors
In linear algebra, an eigenvector () or characteristic vector of a linear transformation is a nonzero vector that changes at most by a scalar factor when that linear transformation is applied to it. The corresponding eigenvalue, often denoted by \lambda, is the factor by which the eigenvector is scaled. Geometrically, an eigenvector, corresponding to a real nonzero eigenvalue, points in a direction in which it is stretched by the transformation and the eigenvalue is the factor by which it is stretched. If the eigenvalue is negative, the direction is reversed. Loosely speaking, in a multidimensional vector space, the eigenvector is not rotated. Formal definition If is a linear transformation from a vector space over a field into itself and is a nonzero vector in , then is an eigenvector of if is a scalar multiple of . This can be written as T(\mathbf) = \lambda \mathbf, where is a scalar in , known as the eigenvalue, characteristic value, or characteristic root ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Potential Energy
In physics, potential energy is the energy held by an object because of its position relative to other objects, stresses within itself, its electric charge, or other factors. Common types of potential energy include the gravitational potential energy of an object, the elastic potential energy of an extended spring, and the electric potential energy of an electric charge in an electric field. The unit for energy in the International System of Units (SI) is the joule, which has the symbol J. The term ''potential energy'' was introduced by the 19th-century Scottish engineer and physicist William Rankine, although it has links to Greek philosopher Aristotle's concept of Potentiality and Actuality, potentiality. Potential energy is associated with forces that act on a body in a way that the total work done by these forces on the body depends only on the initial and final positions of the body in space. These forces, that are called Conservative force, ''conservative forces'', can b ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Electron Density
In quantum chemistry, electron density or electronic density is the measure of the probability of an electron being present at an infinitesimal element of space surrounding any given point. It is a scalar quantity depending upon three spatial variables and is typically denoted as either \rho(\textbf r) or n(\textbf r). The density is determined, through definition, by the normalised N-electron wavefunction which itself depends upon 4N variables (3N spatial and N spin coordinates). Conversely, the density determines the wave function modulo up to a phase factor, providing the formal foundation of density functional theory. According to quantum mechanics, due to the uncertainty principle on an atomic scale the exact location of an electron cannot be predicted, only the probability of its being at a given position; therefore electrons in atoms and molecules act as if they are "smeared out" in space. For one-electron systems, the electron density at any point is proportional ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Convergence (math)
In mathematics, a limit is the value that a function (or sequence) approaches as the input (or index) approaches some value. Limits are essential to calculus and mathematical analysis, and are used to define continuity, derivatives, and integrals. The concept of a limit of a sequence is further generalized to the concept of a limit of a topological net, and is closely related to limit and direct limit in category theory. In formulas, a limit of a function is usually written as : \lim_ f(x) = L, (although a few authors may use "Lt" instead of "lim") and is read as "the limit of of as approaches equals ". The fact that a function approaches the limit as approaches is sometimes denoted by a right arrow (→ or \rightarrow), as in :f(x) \to L \text x \to c, which reads "f of x tends to L as x tends to c". History Grégoire de Saint-Vincent gave the first definition of limit (terminus) of a geometric series in his work ''Opus Geometricum'' (1647): "The ''terminus'' of a ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Fermi–Dirac Statistics
Fermi–Dirac statistics (F–D statistics) is a type of quantum statistics that applies to the physics of a system consisting of many non-interacting, identical particles that obey the Pauli exclusion principle. A result is the Fermi–Dirac distribution of particles over energy states. It is named after Enrico Fermi and Paul Dirac, each of whom derived the distribution independently in 1926 (although Fermi derived it before Dirac). Fermi–Dirac statistics is a part of the field of statistical mechanics and uses the principles of quantum mechanics. F–D statistics applies to identical and indistinguishable particles with half-integer spin (1/2, 3/2, etc.), called fermions, in thermodynamic equilibrium. For the case of negligible interaction between particles, the system can be described in terms of single-particle energy states. A result is the F–D distribution of particles over these states where no two particles can occupy the same state, which has a considerable effect ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
