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FHI-aims
FHI-aims (Fritz Haber Institute ab initio materials simulations) is a software package for computational molecular and materials science written in Fortran. It uses density functional theory and many-body perturbation theory to simulate chemical and physical properties of atoms, molecules, nanostructures, solids, and surfaces. Originally developed at the Fritz Haber Institute in Berlin, the ongoing development of the FHI-aims source code is now driven by a worldwide community of collaborating research institutions. Overview The FHI-aims software package is an all-electron, full-potential electronic structure code utilizing numeric atom-centered basis functions for its electronic structure calculations. The localized basis set enables the accurate treatment of all electrons on the same footing in periodic and non-periodic systems without relying on the approximation for the core states, such as pseudopotentials. Importantly, the basis sets enable high numerical accuracy on p ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
List Of Quantum Chemistry And Solid-state Physics Software
Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods. The programs include both open source Open source is source code that is made freely available for possible modification and redistribution. Products include permission to use the source code, design documents, or content of the product. The open-source model is a decentralized sof ... and commercial software. Most of them are large, often containing several separate programs, and have been developed over many years. Overview The following tables illustrates some of the main capabilities of notable packages: Numerical details Quantum chemistry and solid-state physics characteristics Post processing packages in quantum chemistry and solid-state physics ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
GW Approximation
The ''GW'' approximation (GWA) is an approximation made in order to calculate the self-energy of a many-body system of electrons. The approximation is that the expansion of the self-energy ''Σ'' in terms of the single particle Green's function ''G'' and the screened Coulomb interaction ''W'' (in units of \hbar=1) : \Sigma = iGW - GWGWG + \cdots can be truncated after the first term: : \Sigma \approx iG W In other words, the self-energy is expanded in a formal Taylor series in powers of the screened interaction ''W'' and the lowest order term is kept in the expansion in GWA. Theory The above formulae are schematic in nature and show the overall idea of the approximation. More precisely, if we label an electron coordinate with its position, spin, and time and bundle all three into a composite index (the numbers 1, 2, etc.), we have : \Sigma(1,2) = iG(1,2)W(1^+,2) - \int d3 \int d4 \, G(1,3)G(3,4)G(4,2)W(1,4)W(3,2) + ... where the "+" superscript means the time index is shif ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
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 electron c ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
DMol3
DMol3 is a commercial (and academic) software package which uses density functional theory with a numerical radial function basis set to calculate the electronic properties of molecules, clusters, surfaces and crystalline solid materials from first principles. DMol3 can either use gas phase boundary conditions or 3D periodic boundary conditions for solids or simulations of lower-dimensional periodicity. It has also pioneered the use of the conductor-like screening model COSMO Solvation Model for quantum simulations of solvated molecules and recently of wetted surfaces. DMol3 permits geometry optimisation and saddle point search with and without geometry constraints, as well as calculation of a variety of derived properties of the electronic configuration. DMol3 development started in the early eighties with B. Delley then associated with A.J. Freeman and D.E. Ellis at Northwestern University. In 1989 DMol3 appeared as DMol, the first commercial density functional package for indu ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Basis Sets
Basis may refer to: Finance and accounting *Adjusted basis, the net cost of an asset after adjusting for various tax-related items *Basis point, 0.01%, often used in the context of interest rates *Basis trading, a trading strategy consisting of the purchase of a security and the sale of a similar security ** Basis of futures, the value differential between a future and the spot price **Basis (options), the value differential between a call option and a put option **Basis swap, an interest rate swap *Cost basis, in income tax law, the original cost of property adjusted for factors such as depreciation *Tax basis, cost of an asset and technology *Basis function *Basis (linear algebra) **Dual basis **Orthonormal basis **Schauder basis *Basis (universal algebra) *Basis of a matroid *Generating set of an ideal: **Gröbner basis ** Hilbert's basis theorem *Generating set of a group *Base (topology) *Change of basis *Greedoid *Normal basis *Polynomial basis *Radial basis function *St ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Atomic Orbital
In atomic theory and quantum mechanics, an atomic orbital is a function describing the location and wave-like behavior of an electron in an atom. This function can be used to calculate the probability of finding any electron of an atom in any specific region around the atom's nucleus. The term ''atomic orbital'' may also refer to the physical region or space where the electron can be calculated to be present, as predicted by the particular mathematical form of the orbital. Each orbital in an atom is characterized by a set of values of the three quantum numbers , , and , which respectively correspond to the electron's energy, angular momentum, and an angular momentum vector component ( magnetic quantum number). Alternative to the magnetic quantum number, the orbitals are often labeled by the associated harmonic polynomials (e.g., ''xy'', ). Each such orbital can be occupied by a maximum of two electrons, each with its own projection of spin m_s. The simple names s orbital ... [...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] |
Molecular Dynamics
Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields. The method is applied mostly in chemical physics, materials science, and biophysics. Because molecular systems typically consist of a vast number of particles, it is impossible to determine the properties of such complex systems analytically; MD simulation circumvents this problem by using numerical methods. However, long MD simulations are mathematically ill-conditioned, generating cumulative err ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Path Integral Molecular Dynamics
Path integral molecular dynamics (PIMD) is a method of incorporating quantum mechanics into molecular dynamics simulations using Feynman path integral The path integral formulation is a description in quantum mechanics that generalizes the action principle of classical mechanics. It replaces the classical notion of a single, unique classical trajectory for a system with a sum, or functional i ...s. In PIMD, one uses the Born–Oppenheimer approximation to separate the wavefunction into a nuclear part and an electronic part. The nuclei are treated quantum mechanically by mapping each quantum nucleus onto a classical system of several fictitious particles connected by springs (harmonic potentials) governed by an effective Hamiltonian, which is derived from Feynman's path integral. The resulting classical system, although complex, can be solved relatively quickly. There are now a number of commonly used condensed matter computer simulation techniques that make use of the path ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
