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DFTB
The Density Functional Based Tight Binding method is an approximation to density functional theory, which reduces the Kohn-Sham equations to a form of tight binding related to the Harris functional. The original approximation limits interactions to a non-self-consistent two center hamiltonian between confined atomic states. In the late 1990s a second-order expansion of the Kohn-Sham energy enabled a charge self-consistent treatment of systems where Mulliken charges of the atoms are solved self-consistently. This expansion has been continued to the 3rd order in charge fluctuations and with respect to spin fluctuations. Unlike empirical tight binding the (single particle) wavefunction of the resulting system is available, since the integrals used to produce the matrix elem elements are calculated using a set of atomic basis function In mathematics, a basis function is an element of a particular basis for a function space. Every function in the function space can be rep ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
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] |
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] |
Mulliken Population Analysis
Mulliken charges arise from the Mulliken population analysis and provide a means of estimating partial atomic charges from calculations carried out by the methods of computational chemistry, particularly those based on the linear combination of atomic orbitals molecular orbital method, and are routinely used as variables in linear regression (QSAR) procedures. The method was developed by Robert S. Mulliken, after whom the method is named. If the coefficients of the basis functions in the molecular orbital are Cμi for the μ'th basis function in the i'th molecular orbital, the density matrix terms are: : \mathbf = \mathbf\sum_ \mathbf \mathbf for a closed shell system where each molecular orbital is doubly occupied. The population matrix \mathbf then has terms : \mathbf = \mathbf \mathbf \mathbf is the overlap matrix of the basis functions. The sum of all terms of \mathbf summed over \mathbf is the gross orbital product for orbital \mathbf - \mathbf . Th ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Wavefunction
A wave function in quantum physics is a mathematical description of the quantum state of an isolated quantum system. The wave function is a complex-valued probability amplitude, and the probabilities for the possible results of measurements made on the system can be derived from it. The most common symbols for a wave function are the Greek letters and (lower-case and capital psi, respectively). The wave function is a function of the degrees of freedom corresponding to some maximal set of commuting observables. Once such a representation is chosen, the wave function can be derived from the quantum state. For a given system, the choice of which commuting degrees of freedom to use is not unique, and correspondingly the domain of the wave function is also not unique. For instance, it may be taken to be a function of all the position coordinates of the particles over position space, or the momenta of all the particles over momentum space; the two are related by a Fourier ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Basis Function
In mathematics, a basis function is an element of a particular basis for a function space. Every function in the function space can be represented as a linear combination of basis functions, just as every vector in a vector space can be represented as a linear combination of basis vectors. In numerical analysis and approximation theory, basis functions are also called blending functions, because of their use in interpolation: In this application, a mixture of the basis functions provides an interpolating function (with the "blend" depending on the evaluation of the basis functions at the data points). Examples Monomial basis for ''Cω'' The monomial basis for the vector space of analytic functions is given by \. This basis is used in Taylor series, amongst others. Monomial basis for polynomials The monomial basis also forms a basis for the vector space of polynomials. After all, every polynomial can be written as a_0 + a_1x^1 + a_2x^2 + \cdots + a_n x^n for some n \in \m ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Electronic Structure Methods
Electronic may refer to: *Electronics, the science of how to control electric energy in semiconductor * ''Electronics'' (magazine), a defunct American trade journal *Electronic storage, the storage of data using an electronic device *Electronic commerce or e-commerce, the trading in products or services using computer networks, such as the Internet * Electronic publishing or e-publishing, the digital publication of books and magazines using computer networks, such as the Internet *Electronic engineering, an electrical engineering discipline Entertainment *Electronic (band), an English alternative dance band ** ''Electronic'' (album), the self-titled debut album by British band Electronic *Electronic music, a music genre * Electronic musical instrument *Electronic game, a game that employs electronics See also *Electronica, an electronic music genre *Consumer electronics Consumer electronics or home electronics are Electronics, electronic (Analogue electronics, analog or digi ... [...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 molecules, 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 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 of energy on a molecular scale can be obtained. Common methods are infra-red (IR) spectroscopy, nuclear magnetic r ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
