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UK Molecular R-matrix Codes
The UK Molecular R-Matrix codes are a set of software routines used to calculate the effects of collision of electrons with atoms and molecules. The R-matrix method is used in computational quantum mechanics to study scattering of positrons and electrons by atomic and molecular targets. The fundamental idea was originally introduced by Eugene Wigner Eugene Paul Wigner (, ; November 17, 1902 – January 1, 1995) was a Hungarian-American theoretical physicist who also contributed to mathematical physics. He received the Nobel Prize in Physics in 1963 "for his contributions to the theory of th ... and Leonard Eisenbud in the 1940s. The method uses the fixed nuclei approximation, where the molecule's nuclei are considered fixed when collision occurs and the electronic part of the problem is solved. This information is then plugged into calculations which take into account nuclear motion. The UK Molecular R-Matrix codes were developed by the Collaborative Computational Project Q ( ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
R-matrix
The term R-matrix has several meanings, depending on the field of study. Its original use has been to mathematically describe nuclear reactions. In particular the general problem of nuclear reactions is to relate the values of the scattering or collision matrix elements (which in principle can be obtained from measurements) to the (slow) dynamics of nuclear structure. The R-matrix formalism describes the effects of the interaction of the nucleus with the outside world. Its interior is not specified, i.e. it is considered a "black box". The original formulations of the theory came from nuclear scientists Wigner, Eisenbud, Breit, Blatt, Weisskopf, and others. Related theories are U-matrix, S-matrix, by M-matrix, or T-matrix. Other meanings and uses The term ''R-matrix'' is used in connection with the Yang–Baxter equation, first introduced in the field of statistical mechanics in the works of J. B. McGuire in 1964 and C. N. Yang in 1967 and in the group algebra \mathbb _n ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Quantum Mechanics
Quantum mechanics is the fundamental physical Scientific theory, theory that describes the behavior of matter and of light; its unusual characteristics typically occur at and below the scale of atoms. Reprinted, Addison-Wesley, 1989, It is the foundation of all quantum physics, which includes quantum chemistry, quantum field theory, quantum technology, and quantum information science. Quantum mechanics can describe many systems that classical physics cannot. Classical physics can describe many aspects of nature at an ordinary (macroscopic and Microscopic scale, (optical) microscopic) scale, but is not sufficient for describing them at very small submicroscopic (atomic and subatomic) scales. Classical mechanics can be derived from quantum mechanics as an approximation that is valid at ordinary scales. Quantum systems have Bound state, bound states that are Quantization (physics), quantized to Discrete mathematics, discrete values of energy, momentum, angular momentum, and ot ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Scattering
In physics, scattering is a wide range of physical processes where moving particles or radiation of some form, such as light or sound, are forced to deviate from a straight trajectory by localized non-uniformities (including particles and radiation) in the medium through which they pass. In conventional use, this also includes deviation of reflected radiation from the angle predicted by the law of reflection. Reflections of radiation that undergo scattering are often called ''diffuse reflections'' and unscattered reflections are called ''specular'' (mirror-like) reflections. Originally, the term was confined to light scattering (going back at least as far as Isaac Newton in the 17th century). As more "ray"-like phenomena were discovered, the idea of scattering was extended to them, so that William Herschel could refer to the scattering of "heat rays" (not then recognized as electromagnetic in nature) in 1800. John Tyndall, a pioneer in light scattering research, noted the connecti ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Positron
The positron or antielectron is the particle with an electric charge of +1''elementary charge, e'', a Spin (physics), spin of 1/2 (the same as the electron), and the same Electron rest mass, mass as an electron. It is the antiparticle (antimatter counterpart) of the electron. When a positron collides with an electron, annihilation occurs. If this collision occurs at low energies, it results in the production of two or more photons. Positrons can be created by positron emission radioactive decay (through weak interactions), or by pair production from a sufficiently energetic photon which is interacting with an atom in a material. History Theory In 1928, Paul Dirac published a paper proposing that electrons can have both a positive and negative charge. This paper introduced the Dirac equation, a unification of quantum mechanics, special relativity, and the then-new concept of electron Spin (physics), spin to explain the Zeeman effect. The paper did not explicitly predict a ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Eugene Wigner
Eugene Paul Wigner (, ; November 17, 1902 – January 1, 1995) was a Hungarian-American theoretical physicist who also contributed to mathematical physics. He received the Nobel Prize in Physics in 1963 "for his contributions to the theory of the atomic nucleus and the elementary particles, particularly through the discovery and application of fundamental symmetry principles". A graduate of the Technical Hochschule Berlin (now Technische Universität Berlin), Wigner worked as an assistant to Karl Weissenberg and Richard Becker (physicist), Richard Becker at the Max Planck Institute for Physics, Kaiser Wilhelm Institute in Berlin, and David Hilbert at the University of Göttingen. Wigner and Hermann Weyl were responsible for introducing group theory into physics, particularly the theory of symmetry in physics. Along the way he performed ground-breaking work in pure mathematics, in which he authored a number of mathematical theorems. In particular, Wigner's theorem is a cornerstone ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Born–Oppenheimer Approximation
In quantum chemistry and molecular physics, the Born–Oppenheimer (BO) approximation 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 his 23-year-old graduate student J. Robert Oppenheimer, the latter of whom proposed it in 1927 during a period of intense ferment in the development 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 the ap ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Collaborative Computational Project Q
Collaborative Computational Project Q (CCPQ) was developed in order to provide software which uses theoretical techniques to catalogue collisions between electrons, positrons or photons and atomic/molecular targets. The 'Q' stands for quantum dynamics. This project is accessible via the CCPForge website, which contains numerous other projects such as CCP2 and CCP4. The scope has increased to include atoms and molecules in strong (long-pulse and attosecond) laser fields, low-energy interactions of antihydrogen with small atoms and molecules, cold atoms, Bose–Einstein condensates and optical lattices. CCPQ gives essential information on the reactivity of various molecules, and contains two community codes R-matrix suite and MCTDH wavepacket dynamics. The project is supported by the Atomic and Molecular Physics group at Daresbury Laboratory, which supports research in core computational and scientific codes and research. This project is a collaboration between University College ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Quantemol
Quantemol Ltd is based in University College London initiated by Professor Jonathan Tennyson FRS and Dr. Daniel Brown in 2004. The company initially developed a unique software tool, Quantemol-N, which provides full accessibility to the highly sophisticated UK molecular R-matrix codes, used to model electron polyatomic molecule interactions. Since then Quantemol has widened to further types of simulation, with plasmas and industrial plasma tools, in Quantemol-VT in 2013 and launched in 2016 a sustainable database Quantemol-DB, representing the chemical and radiative transport properties of a wide range of plasmas. Quantemol-N The Quantemol-N software system has been developed to simplify use of UK R-matrix codes. It provides an interface for non specialists to perform ab initio electron-molecule scattering calculations. Quantemol-N calculates a variety of observables for electron molecule collisions including: * Elastic cross sections * Electronic excitation cross sectio ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Matrices (mathematics)
Matrix (: matrices or matrixes) or MATRIX may refer to: Science and mathematics * Matrix (mathematics), a rectangular array of numbers, symbols or expressions * Matrix (logic), part of a formula in prenex normal form * Matrix (biology), the material in between a eukaryotic organism's cells * Matrix (chemical analysis), the non-analyte components of a sample * Matrix (geology), the fine-grained material in which larger objects are embedded * Matrix (composite), the constituent of a composite material * Hair matrix, produces hair * Nail matrix, part of the nail in anatomy Technology * Matrix (mass spectrometry), a compound that promotes the formation of ions * Matrix (numismatics), a tool used in coin manufacturing * Matrix (printing), a mould for casting letters * Matrix (protocol), an open standard for real-time communication * Matrix (record production), or master, a disc used in the production of phonograph records ** Matrix number, of a gramophone record * D ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Particle Physics
Particle physics or high-energy physics is the study of Elementary particle, fundamental particles and fundamental interaction, forces that constitute matter and radiation. The field also studies combinations of elementary particles up to the scale of protons and neutrons, while the study of combinations of protons and neutrons is called nuclear physics. The fundamental particles in the universe are classified in the Standard Model as fermions (matter particles) and bosons (force-carrying particles). There are three Generation (particle physics), generations of fermions, although ordinary matter is made only from the first fermion generation. The first generation consists of Up quark, up and down quarks which form protons and neutrons, and electrons and electron neutrinos. The three fundamental interactions known to be mediated by bosons are electromagnetism, the weak interaction, and the strong interaction. Quark, Quarks cannot exist on their own but form hadrons. Hadrons that ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
