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Configuration State Function
In quantum chemistry, a configuration state function (CSF), is a symmetry-adapted linear combination of Slater determinants. A CSF must not be confused with a configuration. In general, one configuration gives rise to several CSFs; all have the same total quantum numbers for spin and spatial parts but differ in their intermediate couplings. Definition A configuration state function (CSF), is a symmetry-adapted linear combination of Slater determinants. It is constructed to have the same quantum numbers as the wavefunction, \Psi, of the system being studied. In the method of configuration interaction, the wavefunction can be expressed as a linear combination of CSFs, that is in the form \Psi = \sum_k c_k \psi_k where \psi_k denotes the set of CSFs. The coefficients, c_k, are found by using the expansion of \Psi to compute a Hamiltonian matrix. When this is diagonalized, the eigenvectors are chosen as the expansion coefficients. CSFs rather than just Slater determinants can also ... [...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 Thermodynamics, 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 ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Combination
In mathematics, a combination is a selection of items from a set that has distinct members, such that the order of selection does not matter (unlike permutations). For example, given three fruits, say an apple, an orange and a pear, there are three combinations of two that can be drawn from this set: an apple and a pear; an apple and an orange; or a pear and an orange. More formally, a ''k''-combination of a set ''S'' is a subset of ''k'' distinct elements of ''S''. So, two combinations are identical if and only if each combination has the same members. (The arrangement of the members in each set does not matter.) If the set has ''n'' elements, the number of ''k''-combinations, denoted by C(n,k) or C^n_k, is equal to the binomial coefficient \binom nk = \frac, which can be written using factorials as \textstyle\frac whenever k\leq n, and which is zero when k>n. This formula can be derived from the fact that each ''k''-combination of a set ''S'' of ''n'' members has k! permu ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
ESCOM Science Publishers
The Higher School of Computing (in Spanish: ''Escuela Superior de Cómputo'' or ''ESCOM'') is the college specialized in Computer Sciences of the National Polytechnic Institute located in Mexico City, Mexico. Its students pursue the bachelor's degree in computer engineering, artificial intelligence engineering and data science. The school has a faculty mostly with postgraduate studies, and there is a growing number of teachers with doctoral A doctorate (from Latin ''doctor'', meaning "teacher") or doctoral degree is a postgraduate academic degree awarded by universities and some other educational institutions, derived from the ancient formalism '' licentia docendi'' ("licence to teach ... studies. History The school began classes on 27 September 1993 with 5 classrooms provided by the Superior School of Engineering and Architecture (ESIA) Zacatenco, on the third floor, building 10. Two of them worked as classrooms, one as a library, one as administrative area, and the other ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Computer Physics Communications
''Computer Physics Communications'' is a peer-reviewed scientific journal published by Elsevier under the North-Holland imprint. The journal focuses on computational methodology, numerical analysis and hardware and software development in support of physics and physical chemistry. According to the ''Journal Citation Reports'', the journal has a 2023 impact factor of 7.2. Computer Physics Communications Program Library Associated with the journal is the ''CPC Program Library''. This repository houses computer programs which have been described in the journal. Access to the library is bundled with journal subscriptions, although those unaffiliated with a subscribing institution can purchase individual subscriptions. Originally hosted by the Queen's University Belfast The Queen's University of Belfast, commonly known as Queen's University Belfast (; abbreviated Queen's or QUB), is a public research university in Belfast, Northern Ireland, United Kingdom. The university received ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Pauli Exclusion Principle
In quantum mechanics, the Pauli exclusion principle (German: Pauli-Ausschlussprinzip) states that two or more identical particles with half-integer spins (i.e. fermions) cannot simultaneously occupy the same quantum state within a system that obeys the laws of quantum mechanics. This principle was formulated by Austrian physicist Wolfgang Pauli in 1925 for electrons, and later extended to all fermions with his spin–statistics theorem of 1940. In the case of electrons in atoms, the exclusion principle can be stated as follows: in a poly-electron atom it is impossible for any two electrons to have the same two values of ''all'' four of their quantum numbers, which are: ''n'', the principal quantum number; ', the azimuthal quantum number; ''m'', the magnetic quantum number; and ''ms'', the spin quantum number. For example, if two electrons reside in the same orbital, then their values of ''n'', ', and ''m'' are equal. In that case, the two values of ''m''s (spin) pair must be ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Cambridge University Press
Cambridge University Press was the university press of the University of Cambridge. Granted a letters patent by King Henry VIII in 1534, it was the oldest university press in the world. Cambridge University Press merged with Cambridge Assessment to form Cambridge University Press and Assessment under Queen Elizabeth II's approval in August 2021. With a global sales presence, publishing hubs, and offices in more than 40 countries, it published over 50,000 titles by authors from over 100 countries. Its publications include more than 420 academic journals, monographs, reference works, school and university textbooks, and English language teaching and learning publications. It also published Bibles, runs a bookshop in Cambridge, sells through Amazon, and has a conference venues business in Cambridge at the Pitt Building and the Sir Geoffrey Cass Sports and Social Centre. It also served as the King's Printer. Cambridge University Press, as part of the University of Cambridge, was a ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
International Journal Of Quantum Chemistry
The ''International Journal of Quantum Chemistry'' is a peer-reviewed scientific journal publishing original, primary research and review articles on all aspects of quantum chemistry, including an expanded scope focusing on aspects of materials science, biochemistry, biophysics, quantum physics, quantum information theory, etc. According to the ''Journal Citation Reports'', the journal has a 2020 impact factor of 2.444. It was established in 1967 by Per-Olov Löwdin Per-Olov Löwdin (October 28, 1916 – October 6, 2000) was a Swedish physicist, professor at the University of Uppsala from 1960 to 1983, and in parallel at the University of Florida until 1993. A former graduate student under Ivar Waller, Löw .... In 2011, the journal moved to an in-house editorial office model, in which a permanent team of full-time, professional editors is responsible for article scrutiny and editorial content. References External links * Chemistry journals Academic journals establis ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Clebsch–Gordan Coefficients
In physics, the Clebsch–Gordan (CG) coefficients are numbers that arise in angular momentum coupling in quantum mechanics. They appear as the expansion coefficients of total angular momentum eigenstates in an uncoupled tensor product basis. In more mathematical terms, the CG coefficients are used in representation theory, particularly of compact Lie groups, to perform the explicit direct sum decomposition of the tensor product of two irreducible representations (i.e., a reducible representation into irreducible representations, in cases where the numbers and types of irreducible components are already known abstractly). The name derives from the German mathematicians Alfred Clebsch and Paul Gordan, who encountered an equivalent problem in invariant theory. From a vector calculus perspective, the CG coefficients associated with the SO(3) group can be defined simply in terms of integrals of products of spherical harmonics and their complex conjugates. The addition of spins in quant ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Dover Publications
Dover Publications, also known as Dover Books, is an American book publisher founded in 1941 by Hayward and Blanche Cirker. It primarily reissues books that are out of print from their original publishers. These are often, but not always, books in the public domain. The original published editions may be scarce or historically significant. Dover republishes these books, making them available at a significantly reduced cost. Classic reprints Dover reprints classic works of literature, classical sheet music, and public-domain images from the 18th and 19th centuries. Dover also publishes an extensive collection of mathematical, scientific, and engineering texts. It often targets its reprints at a niche market, such as woodworking. Starting in 2015, the company branched out into graphic novel reprints, overseen by Dover acquisitions editor and former comics writer and editor Drew Ford. Most Dover reprints are photo facsimiles of the originals, retaining the original pagination ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Slater Determinant
In quantum mechanics, a Slater determinant is an expression that describes the wave function of a multi-fermionic system. It satisfies anti-symmetry requirements, and consequently the Pauli principle, by changing sign upon exchange of two fermions.Molecular Quantum Mechanics Parts I and II: An Introduction to QUANTUM CHEMISTRY (Volume 1), P. W. Atkins, Oxford University Press, 1977, . Only a small subset of all possible many-body fermionic wave functions can be written as a single Slater determinant, but those form an important and useful subset because of their simplicity. The Slater determinant arises from the consideration of a wave function for a collection of electrons, each with a wave function known as the spin-orbital \chi(\mathbf), where \mathbf denotes the position and spin of a single electron. A Slater determinant containing two electrons with the same spin orbital would correspond to a wave function that is zero everywhere. The Slater determinant is named for John ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Good Quantum Number
In quantum mechanics, the eigenvalue q of an observable O is said to be a good quantum number if the observable O is a constant of motion. In other words, the quantum number is good if the corresponding observable commutes with the Hamiltonian. If the system starts from the eigenstate with an eigenvalue q, it remains on that state as the system evolves in time, and the measurement of O always yields the same eigenvalue q. Good quantum numbers are often used to label initial and final states in experiments. For example, in particle colliders: # Particles are initially prepared in approximate momentum eigenstates; the particle momentum being a good quantum number for non-interacting particles. # The particles are made to collide. At this point, the momentum of each particle is undergoing change and thus the particles’ momenta are not a good quantum number for the interacting particles during the collision. # A significant time after the collision, particles are measured in momentum ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Spin (physics)
Spin is an Intrinsic and extrinsic properties, intrinsic form of angular momentum carried by elementary particles, and thus by List of particles#Composite particles, composite particles such as hadrons, atomic nucleus, atomic nuclei, and atoms. Spin is quantized, and accurate models for the interaction with spin require relativistic quantum mechanics or quantum field theory. The existence of electron spin angular momentum is inferred from experiments, such as the Stern–Gerlach experiment, in which silver atoms were observed to possess two possible discrete angular momenta despite having no orbital angular momentum. The relativistic spin–statistics theorem connects electron spin quantization to the Pauli exclusion principle: observations of exclusion imply half-integer spin, and observations of half-integer spin imply exclusion. Spin is described mathematically as a vector for some particles such as photons, and as a spinor or bispinor for other particles such as electrons. Sp ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
