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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] |
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] |
Linearly Dependent
In the theory of vector spaces, a set of vectors is said to be if there exists no nontrivial linear combination of the vectors that equals the zero vector. If such a linear combination exists, then the vectors are said to be . These concepts are central to the definition of dimension. A vector space can be of finite dimension or infinite dimension depending on the maximum number of linearly independent vectors. The definition of linear dependence and the ability to determine whether a subset of vectors in a vector space is linearly dependent are central to determining the dimension of a vector space. Definition A sequence of vectors \mathbf_1, \mathbf_2, \dots, \mathbf_k from a vector space is said to be ''linearly dependent'', if there exist scalars a_1, a_2, \dots, a_k, not all zero, such that :a_1\mathbf_1 + a_2\mathbf_2 + \cdots + a_k\mathbf_k = \mathbf, where \mathbf denotes the zero vector. This implies that at least one of the scalars is nonzero, say a_1\ne 0 ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Physical Chemistry
Physical chemistry is the study of macroscopic and microscopic phenomena in chemical systems in terms of the principles, practices, and concepts of physics such as motion, energy, force, time, thermodynamics, quantum chemistry, statistical mechanics, analytical dynamics and chemical equilibria. Physical chemistry, in contrast to chemical physics, is predominantly (but not always) a supra-molecular science, as the majority of the principles on which it was founded relate to the bulk rather than the molecular or atomic structure alone (for example, chemical equilibrium and colloids). Some of the relationships that physical chemistry strives to understand include the effects of: # Intermolecular forces that act upon the physical properties of materials ( plasticity, tensile strength, surface tension in liquids). # Reaction kinetics on the rate of a reaction. # The identity of ions and the electrical conductivity of materials. # Surface science and electrochemistry of cell m ... [...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] |
Quantum Electrodynamics
In particle physics, quantum electrodynamics (QED) is the Theory of relativity, relativistic quantum field theory of electrodynamics. In essence, it describes how light and matter interact and is the first theory where full agreement between quantum mechanics and special relativity is achieved. QED mathematically describes all phenomenon, phenomena involving electric charge, electrically charged particles interacting by means of exchange of photons and represents the quantum mechanics, quantum counterpart of classical electromagnetism giving a complete account of matter and light interaction. In technical terms, QED can be described as a perturbation theory (quantum mechanics), perturbation theory of the electromagnetic Quantum vacuum state, quantum vacuum. Richard Feynman called it "the jewel of physics" for its precision tests of QED, extremely accurate predictions of quantities like the anomalous magnetic moment of the electron and the Lamb shift of the energy levels of hydrogen ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Fock Space
The Fock space is an algebraic construction used in quantum mechanics to construct the quantum states space of a variable or unknown number of identical particles from a single particle Hilbert space . It is named after V. A. Fock who first introduced it in his 1932 paper "Konfigurationsraum und zweite Quantelung" (" Configuration space and second quantization"). M.C. Reed, B. Simon, "Methods of Modern Mathematical Physics, Volume II", Academic Press 1975. Page 328. Informally, a Fock space is the sum of a set of Hilbert spaces representing zero particle states, one particle states, two particle states, and so on. If the identical particles are bosons, the -particle states are vectors in a symmetrized tensor product of single-particle Hilbert spaces . If the identical particles are fermions, the -particle states are vectors in an antisymmetrized tensor product of single-particle Hilbert spaces (see symmetric algebra and exterior algebra respectively). A general state in Fock ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Atomic Orbital
In quantum mechanics, an atomic orbital () is a Function (mathematics), function describing the location and Matter wave, wave-like behavior of an electron in an atom. This function describes an electron's Charge density, charge distribution around the Atomic nucleus, atom's nucleus, and can be used to calculate the probability of finding an electron in a specific region around the nucleus. Each orbital in an atom is characterized by a set of values of three quantum numbers , , and , which respectively correspond to electron's energy, its angular momentum, orbital angular momentum, and its orbital angular momentum projected along a chosen axis (magnetic quantum number). The orbitals with a well-defined magnetic quantum number are generally complex-valued. Real-valued orbitals can be formed as linear combinations of and orbitals, and are often labeled using associated Spherical harmonics#Harmonic polynomial representation, harmonic polynomials (e.g., ''xy'', ) which describe ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Antisymmetrizer
In quantum mechanics, an antisymmetrizer \mathcal (also known as an antisymmetrizing operatorP.A.M. Dirac, ''The Principles of Quantum Mechanics'', 4th edition, Clarendon, Oxford UK, (1958) p. 248) is a linear operator that makes a wave function of ''N'' identical fermions antisymmetric under the exchange of the coordinates of any pair of fermions. After application of \mathcal the wave function satisfies the Pauli exclusion principle. Since \mathcal is a projection operator, application of the antisymmetrizer to a wave function that is already totally antisymmetric has no effect, acting as the identity operator. Mathematical definition Consider a wave function depending on the space and spin coordinates of ''N'' fermions: : \Psi(1,2, \ldots, N)\quad\text \quad i \leftrightarrow (\mathbf_i, \sigma_i), where the position vector r''i'' of particle ''i'' is a vector in \mathbb^3 and σi takes on 2''s''+1 values, where ''s'' is the half-integral intrinsic spin of the fermion. ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Permanent (mathematics)
In linear algebra, the permanent of a square matrix is a function of the matrix similar to the determinant. The permanent, as well as the determinant, is a polynomial in the entries of the matrix. Both are special cases of a more general function of a matrix called the immanant. Definition The permanent of an matrix is defined as \operatorname(A)=\sum_\prod_^n a_. The sum here extends over all elements σ of the symmetric group ''S''''n''; i.e. over all permutations of the numbers 1, 2, ..., ''n''. For example, \operatorname\begina&b \\ c&d\end=ad+bc, and \operatorname\begina&b&c \\ d&e&f \\ g&h&i \end=aei + bfg + cdh + ceg + bdi + afh. The definition of the permanent of ''A'' differs from that of the determinant of ''A'' in that the signatures of the permutations are not taken into account. The permanent of a matrix A is denoted per ''A'', perm ''A'', or Per ''A'', sometimes with parentheses around the argument. Minc uses Per(''A'') for the permanent of rectangula ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Bosons
In particle physics, a boson ( ) is a subatomic particle whose spin quantum number has an integer value (0, 1, 2, ...). Bosons form one of the two fundamental classes of subatomic particle, the other being fermions, which have half odd-integer spin (1/2, 3/2, 5/2, ...). Every observed subatomic particle is either a boson or a fermion. Paul Dirac coined the name ''boson'' to commemorate the contribution of Satyendra Nath Bose, an Indian physicist. Some bosons are elementary particles occupying a special role in particle physics, distinct from the role of fermions (which are sometimes described as the constituents of "ordinary matter"). Certain elementary bosons (e.g. gluons) act as force carriers, which give rise to forces between other particles, while one (the Higgs boson) contributes to the phenomenon of mass. Other bosons, such as mesons, are composite particles made up of smaller constituents. Outside the realm of particle physics, multiple identical composite bosons be ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
MCSCF
Multi-configurational self-consistent field (MCSCF) is a method in quantum chemistry used to generate qualitatively correct reference states of molecules in cases where Hartree–Fock and density functional theory are not adequate (e.g., for molecular ground states which are quasi-degenerate with low-lying excited states or in bond-breaking situations). It uses a linear combination of configuration state functions (CSF), or configuration determinants, to approximate the exact electronic wavefunction of an atom or molecule. In an MCSCF calculation, the set of coefficients of both the CSFs or determinants and the basis functions in the molecular orbitals are varied to obtain the total electronic wavefunction with the lowest possible energy. This method can be considered a combination between configuration interaction (where the molecular orbitals are not varied but the expansion of the wave function is) and Hartree–Fock (where there is only one determinant, but the molecular orbit ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Configuration Interaction
Configuration interaction (CI) is a post-Hartree–Fock linear variational method for solving the nonrelativistic Schrödinger equation within the Born–Oppenheimer approximation for a quantum chemical multi-electron system. Mathematically, ''configuration'' simply describes the linear combination of Slater determinants used for the wave function. In terms of a specification of orbital occupation (for instance, (1s)2(2s)2(2p)1...), ''interaction'' means the mixing (interaction) of different electronic configurations (states). Due to the long CPU time and large memory required for CI calculations, the method is limited to relatively small systems. In contrast to the Hartree–Fock method, in order to account for electron correlation, CI uses a variational wave function that is a linear combination of configuration state functions (CSFs) built from spin orbitals (denoted by the superscript ''SO''), : \Psi = \sum_ c_ \Phi_^ = c_0\Phi_0^ + c_1\Phi_1^ + where Î ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
