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Total Position Spread
In physics, the total position-spread (TPS) tensor is a quantity originally introduced in the modern theory of electrical conductivity. In the case of molecular systems, this tensor measures the fluctuation of the electrons around their mean positions, which corresponds to the delocalization of the electronic charge within a molecular system. The total position-spread can discriminate between metals and insulators taking information from the ground state wave function. This quantity can be very useful as an indicator to characterize Intervalence charge transfer processes, the bond nature of molecules (covalent, ionic, or weakly bonded), and Metal–insulator transition. Overview The Localization Tensor (LT) is a ''per electron'' quantity proposed in the context of the theory of Kohn to characterize electrical conductivity properties. In 1964, Kohn realized that electrical conductivity is more related to the proper delocalization of the wave function than a simple bandgap. In f ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Physics
Physics is the natural science that studies matter, its fundamental constituents, its motion and behavior through space and time, and the related entities of energy and force. "Physical science is that department of knowledge which relates to the order of nature, or, in other words, to the regular succession of events." Physics is one of the most fundamental scientific disciplines, with its main goal being to understand how the universe behaves. "Physics is one of the most fundamental of the sciences. Scientists of all disciplines use the ideas of physics, including chemists who study the structure of molecules, paleontologists who try to reconstruct how dinosaurs walked, and climatologists who study how human activities affect the atmosphere and oceans. Physics is also the foundation of all engineering and technology. No engineer could design a flat-screen TV, an interplanetary spacecraft, or even a better mousetrap without first understanding the basic laws of physic ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Quantum Chemistry
Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of Molecule, molecules, Material, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed Wave function, wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties. Quantum chemistry is also concerned with the computation of quantum effects on molecular dynamics and chemical kinetics. Chemists rely heavily on spectroscopy through which information regarding the Quantization (physics), quantization of energy on a molecular scale can be obtained. Common metho ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Variance
In probability theory and statistics, variance is the expectation of the squared deviation of a random variable from its population mean or sample mean. Variance is a measure of dispersion, meaning it is a measure of how far a set of numbers is spread out from their average value. Variance has a central role in statistics, where some ideas that use it include descriptive statistics, statistical inference, hypothesis testing, goodness of fit, and Monte Carlo sampling. Variance is an important tool in the sciences, where statistical analysis of data is common. The variance is the square of the standard deviation, the second central moment of a distribution, and the covariance of the random variable with itself, and it is often represented by \sigma^2, s^2, \operatorname(X), V(X), or \mathbb(X). An advantage of variance as a measure of dispersion is that it is more amenable to algebraic manipulation than other measures of dispersion such as the expected absolute deviation; for e ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
H2SPTPS
H, or h, is the eighth letter in the Latin alphabet, used in the modern English alphabet, the alphabets of other western European languages and others worldwide. Its name in English is ''aitch'' (pronounced , plural ''aitches''), or regionally ''haitch'' ."H" '' Oxford English Dictionary,'' 2nd edition (1989); ''Merriam-Webster's Third New International Dictionary of the English Language, Unabridged'' (1993); "aitch" or "haitch", op. cit. History The original Semitic letter Heth most likely represented the voiceless pharyngeal fricative (). The form of the letter probably stood for a fence or posts. The Greek Eta 'Η' in archaic Greek alphabets, before coming to represent a long vowel, , still represented a similar sound, the voiceless glottal fricative . In this context, the letter eta is also known as Heta to underline this fact. Thus, in the Old Italic alphabets, the letter Heta of the Euboean alphabet was adopted with its original sound value . While Etruscan ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Full Configuration Interaction
Full configuration interaction (or full CI) is a linear variational approach which provides numerically exact solutions (within the infinitely flexible complete basis set) to the electronic time-independent, non-relativistic Schrödinger equation. Explanation It is a special case of the configuration interaction method in which ''all'' Slater determinants (or configuration state functions, CSFs) of the proper symmetry are included in the variational procedure (i.e., all Slater determinants obtained by exciting all possible electrons to all possible virtual orbitals, orbitals which are unoccupied in the electronic ground state configuration). This method is equivalent to computing the eigenvalues of the electronic molecular Hamiltonian within the basis set of the above-mentioned configuration state functions. In a minimal basis set a full CI computation is very easy. But in larger basis sets this is usually just a limiting case which is not often attained. This is because exac ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
H2TPS
H, or h, is the eighth letter in the Latin alphabet, used in the modern English alphabet, the alphabets of other western European languages and others worldwide. Its name in English is ''aitch'' (pronounced , plural ''aitches''), or regionally ''haitch'' ."H" '' Oxford English Dictionary,'' 2nd edition (1989); ''Merriam-Webster's Third New International Dictionary of the English Language, Unabridged'' (1993); "aitch" or "haitch", op. cit. History The original Semitic letter Heth most likely represented the voiceless pharyngeal fricative (). The form of the letter probably stood for a fence or posts. The Greek Eta 'Η' in archaic Greek alphabets, before coming to represent a long vowel, , still represented a similar sound, the voiceless glottal fricative . In this context, the letter eta is also known as Heta to underline this fact. Thus, in the Old Italic alphabets, the letter Heta of the Euboean alphabet was adopted with its original sound value . While Etruscan ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
1D Chain Of Hydrogen Atoms
1D, 1-D, or 1d can refer to: * Alpha-1D adrenergic receptor * Astra 1D, a satellite * Canon EOS-1D, Canon's first professional digital camera * Long March 1D, a satellite * One-dimensional space in physics and mathematics * One Direction, an English-Irish boy band * Penny (British pre-decimal coin), routinely abbreviated ''1d.'' * 1D, the hexadecimal code for the Group Separator The C0 and C1 control code or control character sets define control codes for use in text by computer systems that use ASCII and derivatives of ASCII. The codes represent additional information about the text, such as the position of a cursor, ... control character See also * ID (other) * LD (other) {{Letter-NumberCombDisambig ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Kinetic Energy
In physics, the kinetic energy of an object is the energy that it possesses due to its motion. It is defined as the work needed to accelerate a body of a given mass from rest to its stated velocity. Having gained this energy during its acceleration, the body maintains this kinetic energy unless its speed changes. The same amount of work is done by the body when decelerating from its current speed to a state of rest. Formally, a kinetic energy is any term in a system's Lagrangian which includes a derivative with respect to time. In classical mechanics, the kinetic energy of a non-rotating object of mass ''m'' traveling at a speed ''v'' is \fracmv^2. In relativistic mechanics, this is a good approximation only when ''v'' is much less than the speed of light. The standard unit of kinetic energy is the joule, while the English unit of kinetic energy is the foot-pound. History and etymology The adjective ''kinetic'' has its roots in the Greek word κίνησις ''kinesis'', m ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Metal
A metal (from Greek μέταλλον ''métallon'', "mine, quarry, metal") is a material that, when freshly prepared, polished, or fractured, shows a lustrous appearance, and conducts electricity and heat relatively well. Metals are typically ductile (can be drawn into wires) and malleable (they can be hammered into thin sheets). These properties are the result of the ''metallic bond'' between the atoms or molecules of the metal. A metal may be a chemical element such as iron; an alloy such as stainless steel; or a molecular compound such as polymeric sulfur nitride. In physics, a metal is generally regarded as any substance capable of conducting electricity at a temperature of absolute zero. Many elements and compounds that are not normally classified as metals become metallic under high pressures. For example, the nonmetal iodine gradually becomes a metal at a pressure of between 40 and 170 thousand times atmospheric pressure. Equally, some materials regarded as metals ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Condensed Matter Physics
Condensed matter physics is the field of physics that deals with the macroscopic and microscopic physical properties of matter, especially the solid and liquid phases which arise from electromagnetic forces between atoms. More generally, the subject deals with "condensed" phases of matter: systems of many constituents with strong interactions between them. More exotic condensed phases include the superconducting phase exhibited by certain materials at low temperature, the ferromagnetic and antiferromagnetic phases of spins on crystal lattices of atoms, and the Bose–Einstein condensate found in ultracold atomic systems. Condensed matter physicists seek to understand the behavior of these phases by experiments to measure various material properties, and by applying the physical laws of quantum mechanics, electromagnetism, statistical mechanics, and other theories to develop mathematical models. The diversity of systems and phenomena available for study makes condensed matter phy ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Hubbard Model
The Hubbard model is an approximate model used to describe the transition between conducting and insulating systems. It is particularly useful in solid-state physics. The model is named for John Hubbard. The Hubbard model states that each electron experiences competing forces: one pushes it to tunnel to neighboring atoms, while the other pushes it away from its neighbors. Its Hamiltonian thus has two terms: a kinetic term allowing for tunneling ("hopping") of particles between lattice sites and a potential term reflecting on-site interaction. The particles can either be fermions, as in Hubbard's original work, or bosons, in which case the model is referred to as the "Bose–Hubbard model". The Hubbard model is a useful approximation for particles in a periodic potential at sufficiently low temperatures, where all the particles may be assumed to be in the lowest Bloch band, and long-range interactions between the particles can be ignored. If interactions between particles at ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
