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Pwpaw
PWPAW A Projector Augmented Wave (PAW) code for electronic structure calculation. It is a free software package, distributed under the copyleft GNU General Public License. It is a plane wave implementation of the projector augmented wave (PAW) method developed by Peter E. Blöchl for electronic structure calculations within the framework of density functional theory. In addition to the self-consistent calculation of the electronic structure of a periodic solid, the program has a number of other capabilities, including structural geometry optimization and molecular dynamics simulations within the Born–Oppenheimer approximation. www.wfu.edu, undated (accessed 21 January 2007) See also * Atompaw Software package for ...[...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Projector Augmented Wave Method
The projector augmented wave method (PAW) is a technique used in ab initio electronic structure calculations. It is a generalization of the pseudopotential and linear augmented-plane-wave methods, and allows for density functional theory calculations to be performed with greater computational efficiency. Valence wavefunctions tend to have rapid oscillations near ion cores due to the requirement that they be orthogonal to core states; this situation is problematic because it requires many Fourier components (or in the case of grid-based methods, a very fine mesh) to describe the wavefunctions accurately. The PAW approach addresses this issue by transforming these rapidly oscillating wavefunctions into smooth wavefunctions which are more computationally convenient, and provides a way to calculate all-electron properties from these smooth wavefunctions. This approach is somewhat reminiscent of a change from the Schrödinger picture to the Heisenberg picture. Transforming the wavef ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Electronic Structure
In quantum chemistry, electronic structure is the state of motion of electrons in an electrostatic field created by stationary nuclei. The term encompasses both the wave functions of the electrons and the energies associated with them. Electronic structure is obtained by solving quantum mechanical equations for the aforementioned clamped-nuclei problem. Electronic structure problems arise from the Born–Oppenheimer approximation. Along with nuclear dynamics, the electronic structure problem is one of the two steps in studying the quantum mechanical motion of a molecular system. Except for a small number of simple problems such as hydrogen-like atoms, the solution of electronic structure problems require modern computers. Electronic structure problem is routinely solved with quantum chemistry computer programs. Electronic structure calculations rank among the most computationally intensive tasks in all scientific calculations. For this reason, quantum chemistry calculatio ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Software Package (installation)
A package manager or package-management system is a collection of software tools that automates the process of installing, upgrading, configuring, and removing computer programs for a computer in a consistent manner. A package manager deals with ''packages'', distributions of software and data in archive files. Packages contain metadata, such as the software's name, description of its purpose, version number, vendor, checksum (preferably a cryptographic hash function), and a list of dependencies necessary for the software to run properly. Upon installation, metadata is stored in a local package database. Package managers typically maintain a database of software dependencies and version information to prevent software mismatches and missing prerequisites. They work closely with software repositories, binary repository managers, and app stores. Package managers are designed to eliminate the need for manual installs and updates. This can be particularly useful for large enterp ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Copyleft
Copyleft is the legal technique of granting certain freedoms over copies of copyrighted works with the requirement that the same rights be preserved in derivative works. In this sense, ''freedoms'' refers to the use of the work for any purpose, and the ability to modify, copy, share, and redistribute the work, with or without a fee. Licenses which implement copyleft can be used to maintain copyright conditions for works ranging from computer software, to documents, art, scientific discoveries and even certain patents. Copyleft software licenses are considered ''protective'' or ''reciprocal'' in contrast with permissive free software licenses, and require that information necessary for reproducing and modifying the work must be made available to recipients of the software program, which are often distributed as binary executables. This information is most commonly in the form of source code files, which usually contain a copy of the license terms and acknowledge the authors of t ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
GNU General Public License
The GNU General Public License (GNU GPL or simply GPL) is a series of widely used free software licenses that guarantee end users the Four Freedoms (Free software), four freedoms to run, study, share, and modify the software. The license was the first copyleft for general use and was originally written by the founder of the Free Software Foundation (FSF), Richard Stallman, for the GNU Project. The license grants the recipients of a computer program the rights of the Free Software Definition. These GPL series are all copyleft licenses, which means that any derivative work must be distributed under the same or equivalent license terms. It is more restrictive than the GNU Lesser General Public License, Lesser General Public License and even further distinct from the more widely used permissive software licenses BSD licenses, BSD, MIT License, MIT, and Apache License, Apache. Historically, the GPL license family has been one of the most popular software licenses in the free and open ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Plane Wave
In physics, a plane wave is a special case of wave or field: a physical quantity whose value, at any moment, is constant through any plane that is perpendicular to a fixed direction in space. For any position \vec x in space and any time t, the value of such a field can be written as :F(\vec x,t) = G(\vec x \cdot \vec n, t), where \vec n is a unit-length vector, and G(d,t) is a function that gives the field's value as dependent on only two real parameters: the time t, and the scalar-valued displacement d = \vec x \cdot \vec n of the point \vec x along the direction \vec n. The displacement is constant over each plane perpendicular to \vec n. The values of the field F may be scalars, vectors, or any other physical or mathematical quantity. They can be complex numbers, as in a complex exponential plane wave. When the values of F are vectors, the wave is said to be a longitudinal wave if the vectors are always collinear with the vector \vec n, and a transverse wave if they ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Peter E
Peter may refer to: People * List of people named Peter, a list of people and fictional characters with the given name * Peter (given name) ** Saint Peter (died 60s), apostle of Jesus, leader of the early Christian Church * Peter (surname), a surname (including a list of people with the name) Culture * Peter (actor) (born 1952), stage name Shinnosuke Ikehata, Japanese dancer and actor * Peter (album), ''Peter'' (album), a 1993 EP by Canadian band Eric's Trip * Peter (1934 film), ''Peter'' (1934 film), a 1934 film directed by Henry Koster *Peter (2021 film), ''Peter'' (2021 film), Marathi language film * Peter (Fringe episode), "Peter" (''Fringe'' episode), an episode of the television series ''Fringe'' * Peter (novel), ''Peter'' (novel), a 1908 book by Francis Hopkinson Smith * Peter (short story), "Peter" (short story), an 1892 short story by Willa Cather Animals * Peter, the Lord's cat, cat at Lord's Cricket Ground in London * Peter (chief mouser), Chief Mouser between 1929 a ... [...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 interactions ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Structural Geometry
In architecture and structural engineering, a space frame or space structure ( 3D truss) is a rigid, lightweight, truss-like structure constructed from interlocking struts in a geometric pattern. Space frames can be used to span large areas with few interior supports. Like the truss, a space frame is strong because of the inherent rigidity of the triangle; flexing loads (bending moments) are transmitted as tension and compression loads along the length of each strut. History Alexander Graham Bell from 1898 to 1908 developed space frames based on tetrahedral geometry. Bell's interest was primarily in using them to make rigid frames for nautical and aeronautical engineering, with the tetrahedral truss being one of his inventions. Max Mengeringhausen developed the space grid system called MERO (acronym of ''MEngeringhausen ROhrbauweise'') in 1943 in Germany, thus initiating the use of space trusses in architecture. The commonly used method, still in use has individual tu ... [...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 errors in ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Born–Oppenheimer Approximation
In quantum chemistry and molecular physics, the Born–Oppenheimer (BO) approximation is the best-known mathematical approximation in molecular dynamics. Specifically, it is the assumption that the wave functions of atomic nuclei and electrons in a molecule can be treated separately, based on the fact that the nuclei are much heavier than the electrons. Due to the larger relative mass of a nucleus compared to an electron, the coordinates of the nuclei in a system are approximated as fixed, while the coordinates of the electrons are dynamic. The approach is named after Max Born and J. Robert Oppenheimer who proposed it in 1927, in the early period of quantum mechanics. The approximation is widely used in quantum chemistry to speed up the computation of molecular wavefunctions and other properties for large molecules. There are cases where the assumption of separable motion no longer holds, which make the approximation lose validity (it is said to "break down"), but even then t ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
