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Ewald Summation
Ewald summation, named after Paul Peter Ewald, is a method for computing long-range interactions (e.g. electrostatic interactions) in periodic systems. It was first developed as the method for calculating the electrostatic energies of ionic crystals, and is now commonly used for calculating long-range interactions in computational chemistry. Ewald summation is a special case of the Poisson summation formula, replacing the summation of interaction energies in real space with an equivalent summation in Fourier space. In this method, the long-range interaction is divided into two parts: a short-range contribution, and a long-range contribution which does not have a singularity. The short-range contribution is calculated in real space, whereas the long-range contribution is calculated using a Fourier transform. The advantage of this method is the rapid convergence of the energy compared with that of a direct summation. This means that the method has high accuracy and reasonable spee ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Paul Peter Ewald
Paul Peter Ewald, FRS (January23, 1888August22, 1985) was a German crystallographer and physicist, a pioneer of X-ray diffraction methods. Education Ewald received his early education in the classics at the Gymnasium in Berlin and Potsdam, where he learned to speak Greek, French, and English, in addition to his native German.Ewald – Memorial Ewald began his higher education in , , and at [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Computer
A computer is a machine that can be Computer programming, programmed to automatically Execution (computing), carry out sequences of arithmetic or logical operations (''computation''). Modern digital electronic computers can perform generic sets of operations known as Computer program, ''programs'', which enable computers to perform a wide range of tasks. The term computer system may refer to a nominally complete computer that includes the Computer hardware, hardware, operating system, software, and peripheral equipment needed and used for full operation; or to a group of computers that are linked and function together, such as a computer network or computer cluster. A broad range of Programmable logic controller, industrial and Consumer electronics, consumer products use computers as control systems, including simple special-purpose devices like microwave ovens and remote controls, and factory devices like industrial robots. Computers are at the core of general-purpose devices ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Fast Fourier Transform
A fast Fourier transform (FFT) is an algorithm that computes the discrete Fourier transform (DFT) of a sequence, or its inverse (IDFT). A Fourier transform converts a signal from its original domain (often time or space) to a representation in the frequency domain and vice versa. The DFT is obtained by decomposing a sequence of values into components of different frequencies. This operation is useful in many fields, but computing it directly from the definition is often too slow to be practical. An FFT rapidly computes such transformations by Matrix decomposition, factorizing the DFT matrix into a product of Sparse matrix, sparse (mostly zero) factors. As a result, it manages to reduce the Computational complexity theory, complexity of computing the DFT from O(n^2), which arises if one simply applies the definition of DFT, to O(n \log n), where is the data size. The difference in speed can be enormous, especially for long data sets where may be in the thousands or millions. ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Charge Density
In electromagnetism, charge density is the amount of electric charge per unit length, surface area, or volume. Volume charge density (symbolized by the Greek letter ρ) is the quantity of charge per unit volume, measured in the SI system in coulombs per cubic meter (C⋅m−3), at any point in a volume. Surface charge density (σ) is the quantity of charge per unit area, measured in coulombs per square meter (C⋅m−2), at any point on a surface charge distribution on a two dimensional surface. Linear charge density (λ) is the quantity of charge per unit length, measured in coulombs per meter (C⋅m−1), at any point on a line charge distribution. Charge density can be either positive or negative, since electric charge can be either positive or negative. Like mass density, charge density can vary with position. In classical electromagnetic theory charge density is idealized as a '' continuous'' scalar function of position \boldsymbol, like a fluid, and \rho(\boldsymbo ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Potential
Potential generally refers to a currently unrealized ability. The term is used in a wide variety of fields, from physics to the social sciences to indicate things that are in a state where they are able to change in ways ranging from the simple release of energy by objects to the realization of abilities in people. The philosopher Aristotle incorporated this concept into his theory of potentiality and actuality (in Greek, ''dynamis'' and ''energeia''), translated into Latin as ''potentia'' and ''actualitas'' (earlier also ''possibilitas'' and ''efficacia''). a pair of closely connected principles which he used to analyze motion, causality, ethics, and physiology in his ''Physics'', ''Metaphysics'', ''Nicomachean Ethics'', and '' De Anima'', which is about the human psyche. That which is potential can theoretically be made actual by taking the right action; for example, a boulder on the edge of a cliff has potential to fall that could be actualized by pushing it over the edge. ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Molecules
A molecule is a group of two or more atoms that are held together by attractive forces known as chemical bonds; depending on context, the term may or may not include ions that satisfy this criterion. In quantum physics, organic chemistry, and biochemistry, the distinction from ions is dropped and ''molecule'' is often used when referring to polyatomic ions. A molecule may be homonuclear, that is, it consists of atoms of one chemical element, e.g. two atoms in the oxygen molecule (O2); or it may be heteronuclear, a chemical compound composed of more than one element, e.g. water (two hydrogen atoms and one oxygen atom; H2O). In the kinetic theory of gases, the term ''molecule'' is often used for any gaseous particle regardless of its composition. This relaxes the requirement that a molecule contains two or more atoms, since the noble gases are individual atoms. Atoms and complexes connected by non-covalent interactions, such as hydrogen bonds or ionic bonds, are ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Galaxy
A galaxy is a Physical system, system of stars, stellar remnants, interstellar medium, interstellar gas, cosmic dust, dust, and dark matter bound together by gravity. The word is derived from the Ancient Greek, Greek ' (), literally 'milky', a reference to the Milky Way galaxy that contains the Solar System. Galaxies, averaging an estimated 100 million stars, range in size from dwarf galaxy, dwarfs with less than a thousand stars, to the List of largest galaxies, largest galaxies known – Type-cD galaxy, supergiants with one hundred 10^12, trillion stars, each orbiting its galaxy's centre of mass. Most of the mass in a typical galaxy is in the form of dark matter, with only a few per cent of that mass visible in the form of stars and nebulae. Supermassive black holes are a common feature at the centres of galaxies. Galaxies are categorised according to their visual morphology (astronomy), morphology as elliptical galaxy, elliptical, Spiral galaxy, spiral, or irregular galaxy ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Plasma (physics)
Plasma () is a state of matter characterized by the presence of a significant portion of charged particles in any combination of ions or electrons. It is the most abundant form of ordinary matter in the universe, mostly in stars (including the Sun), but also dominating the rarefied intracluster medium and Outer space#Intergalactic space, intergalactic medium. Plasma can be artificially generated, for example, by heating a neutral gas or subjecting it to a strong electromagnetic field. The presence of charged particles makes plasma electrically conductive, with the dynamics of individual particles and macroscopic plasma motion governed by collective electromagnetic fields and very sensitive to externally applied fields. The response of plasma to electromagnetic fields is used in many modern devices and technologies, such as plasma display, plasma televisions or plasma etching. Depending on temperature and density, a certain number of neutral particles may also be present, in wh ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Journal Of Chemical Theory And Computation
The ''Journal of Chemical Theory and Computation'' is a monthly peer-reviewed scientific journal, established in 2005 by the American Chemical Society. The editor-in-chief is Laura Gagliardi (University of Chicago). Originally bimonthly, the journal switched to monthly in 2008. Abstracting and indexing The journal is abstracted and indexed in: According to the ''Journal Citation Reports'', the journal has a 2023 impact factor The impact factor (IF) or journal impact factor (JIF) of an academic journal is a type of journal ranking. Journals with higher impact factor values are considered more prestigious or important within their field. The Impact Factor of a journa ... of 5.7. See also References External links * {{American Chemical Society Journals American Chemical Society academic journals Monthly journals English-language journals Academic journals established in 2005 Computational chemistry Quantum chemistry Theoretical chemistry Chemistry journals ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Lennard-Jones Potential
In computational chemistry, molecular physics, and physical chemistry, the Lennard-Jones potential (also termed the LJ potential or 12-6 potential; named for John Lennard-Jones) is an intermolecular pair potential. Out of all the intermolecular potentials, the Lennard-Jones potential is probably the one that has been the most extensively studied. It is considered an archetype model for simple yet realistic intermolecular interactions. The Lennard-Jones potential is often used as a building block in molecular models (a.k.a. force fields) for more complex substances. Many studies of the idealized "Lennard-Jones substance" use the potential to understand the physical nature of matter. Overview The Lennard-Jones potential is a simple model that still manages to describe the essential features of interactions between simple atoms and molecules: Two interacting particles repel each other at very close distance, attract each other at moderate distance, and eventually stop intera ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Electrostatics
Electrostatics is a branch of physics that studies slow-moving or stationary electric charges. Since classical antiquity, classical times, it has been known that some materials, such as amber, attract lightweight particles after triboelectric effect, rubbing. The Greek language, Greek word (), meaning 'amber', was thus the Root (linguistics), root of the word ''electricity''. Electrostatic phenomena arise from the forces that electric charges exert on each other. Such forces are described by Coulomb's law. There are many examples of electrostatic phenomena, from those as simple as the attraction of plastic wrap to one's hand after it is removed from a package, to the apparently spontaneous explosion of grain silos, the damage of electronic components during manufacturing, and photocopier and laser printing, laser printer operation. The electrostatic model accurately predicts electrical phenomena in "classical" cases where the velocities are low and the system is macroscopic so ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Gravity
In physics, gravity (), also known as gravitation or a gravitational interaction, is a fundamental interaction, a mutual attraction between all massive particles. On Earth, gravity takes a slightly different meaning: the observed force between objects and the Earth. This force is dominated by the combined gravitational interactions of particles but also includes effect of the Earth's rotation. Gravity gives weight to physical objects and is essential to understanding the mechanisms responsible for surface water waves and lunar tides. Gravity also has many important biological functions, helping to guide the growth of plants through the process of gravitropism and influencing the circulation of fluids in multicellular organisms. The gravitational attraction between primordial hydrogen and clumps of dark matter in the early universe caused the hydrogen gas to coalesce, eventually condensing and fusing to form stars. At larger scales this results in galaxies and clust ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
