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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 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 speed when co ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Paul Peter Ewald
Paul Peter Ewald, FRS (January 23, 1888 in Berlin, Germany – August 22, 1985 in Ithaca, New York) 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 |
Computer
A computer is a machine that can be programmed to Execution (computing), carry out sequences of arithmetic or logical operations (computation) automatically. Modern digital electronic computers can perform generic sets of operations known as Computer program, programs. These programs enable computers to perform a wide range of tasks. A computer system is a nominally complete computer that includes the Computer hardware, hardware, operating system (main software), and peripheral equipment needed and used for full operation. This term may also refer 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. Simple special-purpose devices like microwave ovens and remote controls are included, as are factory devices like industrial robots and computer-aided design, as well as general-purpose devi ... [...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). Fourier analysis 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 factorizing the DFT matrix into a product of sparse (mostly zero) factors. As a result, it manages to reduce the complexity of computing the DFT from O\left(N^2\right), which arises if one simply applies the definition of DFT, to O(N \log N), where N is the data size. The difference in speed can be enormous, especially for long data sets where ''N'' may be in the thousands or millions. In the presence of round-off error, many FFT algorithm ... [...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(\boldsymbol ... [...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, 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. Several languages have a potential mood, a grammatical construction that indicates that something is potential. These include Finnish, Japanese, and Sanskr ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Molecules
A molecule is a group of two or more atoms held together by attractive forces known as chemical bonds; depending on context, the term may or may not include ions which 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 (molecule), 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 typic ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Galaxy
A galaxy is a system of stars, stellar remnants, interstellar gas, dust, dark matter, bound together by gravity. The word is derived from the 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 dwarfs with less than a hundred million stars, to the largest galaxies known – supergiants with one hundred trillion stars, each orbiting its galaxy's center of mass. Most of the mass in a typical galaxy is in the form of dark matter, with only a few percent 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 categorized according to their visual morphology as elliptical, spiral, or irregular. Many are thought to have supermassive black holes at their centers. The Milky Way's central black hole, known as Sagittarius A*, has a mass four million times greater than the Sun. As o ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Plasma (physics)
Plasma () 1, where \nu_ is the electron gyrofrequency and \nu_ is the electron collision rate. It is often the case that the electrons are magnetized while the ions are not. Magnetized plasmas are ''anisotropic'', meaning that their properties in the direction parallel to the magnetic field are different from those perpendicular to it. While electric fields in plasmas are usually small due to the plasma high conductivity, the electric field associated with a plasma moving with velocity \mathbf in the magnetic field \mathbf is given by the usual Lorentz force, Lorentz formula \mathbf = -\mathbf\times\mathbf, and is not affected by Debye shielding. Mathematical descriptions To completely describe the state of a plasma, all of the particle locations and velocities that describe the electromagnetic field in the plasma region would need to be written down. However, it is generally not practical or necessary to keep track of all the particles in a plasma. Therefore, plasma physicist ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Journal Of Chemical Theory And Computation
''Journal of Chemical Theory and Computation'' is a peer-reviewed scientific journal, established in 2005 by the American Chemical Society. It is indexed in Chemical Abstracts Service (CAS), Scopus, British Library, and Web of Science. The current editor-in-chief is Laura Gagliardi. Currently as of the year 2022, JCTC has 18 volumes. Scope Much of the JCTC reports on new theories, methods and applications of quantum chemical knowledge, such as electronic structure, molecular mechanics and statistical mechanics. Research of computational applications such as ab initio quantum mechanics, Monte Carlo simulations and solvation model are discussed among others. It is stated that "the Journal favors submissions that include advances in theory or methodology with applications to compelling problems". History The first issue of JCTC was published in 2005 as a bimonthly journal with 133 articles published in the first volume. In 2008, JCTC increased their output to become a monthly p ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Lennard-Jones Potential
The Lennard-Jones potential (also termed the LJ potential or 12-6 potential) 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 models soft repulsive and attractive ( van der Waals) interactions. Hence, the Lennard-Jones potential describes electronically neutral atoms or molecules. It is named after John Lennard-Jones. The commonly used expression for the Lennard-Jones potential is V_\text(r) = 4\varepsilon \left \left(\frac\right)^ - \left(\frac\right)^6 \right, where r is the distance between two interacting particles, \varepsilon is the depth of the potential well (usually referred to as 'dispersion energy'), and \sigma is the distance at which the particle-particle potential energy V is zero (often referred to as 'size of the particle'). The ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Electrostatics
Electrostatics is a branch of physics that studies electric charges at rest (static electricity). Since classical times, it has been known that some materials, such as amber, attract lightweight particles after rubbing. The Greek word for amber, (), was thus the source 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. Even though electrostatically induced forces seem to be rather weak, some electrostatic forces are relatively large. The force between an electron and a proton, which together make up a hydrogen atom, is about 36 orders of magnitude stronger than the gravitational force acting between them. 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 manufacturin ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Gravity
In physics, gravity () is a fundamental interaction which causes mutual attraction between all things with mass or energy. Gravity is, by far, the weakest of the four fundamental interactions, approximately 1038 times weaker than the strong interaction, 1036 times weaker than the electromagnetic force and 1029 times weaker than the weak interaction. As a result, it has no significant influence at the level of subatomic particles. However, gravity is the most significant interaction between objects at the macroscopic scale, and it determines the motion of planets, stars, galaxies, and even light. On Earth, gravity gives weight to physical objects, and the Moon's gravity is responsible for sublunar tides in the oceans (the corresponding antipodal tide is caused by the inertia of the Earth and Moon orbiting one another). Gravity also has many important biological functions, helping to guide the growth of plants through the process of gravitropism and influencing the circ ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
