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Hartree–Fock Method
In computational physics and chemistry, the Hartree–Fock (HF) method is a method of approximation for the determination of the wave function and the energy of a quantum many-body system in a stationary state. The Hartree–Fock method often assumes that the exact ''N''-body wave function of the system can be approximated by a single Slater determinant (in the case where the particles are fermions) or by a single permanent (in the case of bosons) of ''N'' spin-orbitals. By invoking the variational method, one can derive a set of ''N''-coupled equations for the ''N'' spin orbitals. A solution of these equations yields the Hartree–Fock wave function and energy of the system. Especially in the older literature, the Hartree–Fock method is also called the self-consistent field method (SCF). In deriving what is now called the Hartree equation as an approximate solution of the Schrödinger equation, Hartree required the final field as computed from the charge distributi ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Computational Physics
Computational physics is the study and implementation of numerical analysis to solve problems in physics for which a quantitative theory already exists. Historically, computational physics was the first application of modern computers in science, and is now a subset of computational science. It is sometimes regarded as a subdiscipline (or offshoot) of theoretical physics, but others consider it an intermediate branch between theoretical and experimental physics - an area of study which supplements both theory and experiment. Overview In physics, different theories based on mathematical models provide very precise predictions on how systems behave. Unfortunately, it is often the case that solving the mathematical model for a particular system in order to produce a useful prediction is not feasible. This can occur, for instance, when the solution does not have a closed-form expression, or is too complicated. In such cases, numerical approximations are required. Computational ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Journal Of Applied Physics
The ''Journal of Applied Physics'' is a peer-reviewed scientific journal with a focus on the physics of modern technology. The journal was originally established in 1931 under the name of ''Physics'', and was published by the American Physical Society for its first 7 volumes. In January 1937, ownership was transferred to the American Institute of Physics "in line with the efforts of the American Physical Society to enhance the standing of physics as a profession". The journal's current editor-in-chief is André Anders (Lawrence Berkeley National Laboratory). According to the ''Journal Citation Reports'', the journal has a 2021 impact factor The impact factor (IF) or journal impact factor (JIF) of an academic journal is a scientometric index calculated by Clarivate that reflects the yearly mean number of citations of articles published in the last two years in a given journal, as ... of 2.877. References External links * Physics journals Weekly journals Publication ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Bohr Model
In atomic physics, the Bohr model or Rutherford–Bohr model, presented by Niels Bohr and Ernest Rutherford in 1913, is a system consisting of a small, dense nucleus surrounded by orbiting electrons—similar to the structure of the Solar System, but with attraction provided by electrostatic forces in place of gravity. It came after the solar system Joseph Larmor model (1897), the solar system Jean Perrin model (1901), the cubical model (1902), the Hantaro Nagaoka Saturnian model (1904), the plum pudding model (1904), the quantum Arthur Haas model (1910), the Rutherford model (1911), and the nuclear quantum John William Nicholson model (1912). The improvement over the 1911 Rutherford model mainly concerned the new quantum physical interpretation introduced by Haas and Nicholson, but forsaking any attempt to align with classical physics radiation. The model's key success lay in explaining the Rydberg formula for the spectral emission lines of atomic hydrogen. While ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Old Quantum Theory
The old quantum theory is a collection of results from the years 1900–1925 which predate modern quantum mechanics. The theory was never complete or self-consistent, but was rather a set of heuristic corrections to classical mechanics. The theory is now understood as the semi-classical approximation to modern quantum mechanics. The main and final accomplishments of the old quantum theory were the determination of the modern form of the periodic table by Edmund Stoner and the Pauli Exclusion Principle which were both premised on the Arnold Sommerfeld enhancements to the Bohr model of the atom. The main tool of the old quantum theory was the Bohr–Sommerfeld quantization condition, a procedure for selecting out certain states of a classical system as allowed states: the system can then only exist in one of the allowed states and not in any other state. History The old quantum theory was instigated by the 1900 work of Max Planck on the emission and absorption of light in a bla ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Robert Bruce Lindsay
Robert Bruce Lindsay (1 January 1900 – 2 March 1985) was an American physicist and physics professor, known for his prolific authorship of physics books in acoustics, and historical and philosophical analyses of physics. Biography R(obert) Bruce Lindsay's January 1, 1900 birth date hailed a new century. At the age of 20, he received both a BA and an MS in physics from Brown University. Before receiving his Ph.D. for atomic models of alkali metals from Massachusetts Institute of Technology in 1924, he spent the 1922–23 academic year as a Fellow of The American-Scandinavian Foundation at the University of Copenhagen under Niels Bohr and Hans Kramers. Lindsay and his wife Rachel translated Kramers’ book, ''The Atom and the Bohr Theory of its Structure'', in 1923, receiving approximately $125, on which they toured Europe. Lindsay went to Yale University in 1923 as instructor in physics, and was promoted to assistant professor in 1927. He returned to Brown in 1930 as as ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Unrestricted Hartree–Fock
Unrestricted Hartree–Fock (UHF) theory is the most common molecular orbital method for open shell molecules where the number of electrons of each spin are not equal. While restricted Hartree–Fock theory uses a single molecular orbital twice, one multiplied by the α spin function and the other multiplied by the β spin function in the Slater determinant, unrestricted Hartree–Fock theory uses different molecular orbitals for the α and β electrons. This has been called a ''different orbitals for different spins'' (DODS) method. The result is a pair of coupled Roothaan equations, known as the Pople–Nesbet–Berthier equations. :\mathbf^\alpha\ \mathbf^\alpha\ = \mathbf \mathbf^\alpha\ \mathbf^\alpha\ :\mathbf^\beta\ \mathbf^\beta\ = \mathbf \mathbf^\beta\ \mathbf^\beta\ Where \mathbf^\alpha\ and \mathbf^\beta\ are the Fock matrices for the \alpha\ and \beta\ orbitals, \mathbf^\alpha\ and \mathbf^\beta\ are the matrices of coefficients for the ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Restricted Open-shell Hartree–Fock
Restricted open-shell Hartree–Fock (ROHF) is a variant of Hartree–Fock method for open shell molecules. It uses doubly occupied molecular orbitals as far as possible and then singly occupied orbitals for the unpaired electrons. This is the simple picture for open shell molecules but it is difficult to implement. The foundations of the ROHF method were first formulated by Clemens C. J. Roothaan in a celebrated paper and then extended by various authors, see e.g. for in-depth discussions. As with restricted Hartree–Fock theory for closed shell molecules, it leads to Roothaan equations written in the form of a generalized eigenvalue problem :\mathbf \mathbf = \mathbf \mathbf \mathbf Where F is the so-called Fock matrix (which is a function of C), C is a matrix of coefficients, S is the overlap matrix of the basis functions, and \epsilon is the (diagonal, by convention) matrix of orbital energies. Unlike restricted Hartree–Fock theory for closed shell molecules, the form of ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Open Shell
In atomic physics and quantum chemistry, the electron configuration is the distribution of electrons of an atom or molecule (or other physical structure) in atomic or molecular orbitals. For example, the electron configuration of the neon atom is , meaning that the 1s, 2s and 2p subshells are occupied by 2, 2 and 6 electrons respectively. Electronic configurations describe each electron as moving independently in an orbital, in an average field created by all other orbitals. Mathematically, configurations are described by Slater determinants or configuration state functions. According to the laws of quantum mechanics, for systems with only one electron, a level of energy is associated with each electron configuration and in certain conditions, electrons are able to move from one configuration to another by the emission or absorption of a quantum of energy, in the form of a photon. Knowledge of the electron configuration of different atoms is useful in understanding the stru ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Ground State
The ground state of a quantum-mechanical system is its stationary state of lowest energy; the energy of the ground state is known as the zero-point energy of the system. An excited state is any state with energy greater than the ground state. In quantum field theory, the ground state is usually called the vacuum state or the vacuum. If more than one ground state exists, they are said to be degenerate. Many systems have degenerate ground states. Degeneracy occurs whenever there exists a unitary operator that acts non-trivially on a ground state and commutes with the Hamiltonian of the system. According to the third law of thermodynamics, a system at absolute zero temperature exists in its ground state; thus, its entropy is determined by the degeneracy of the ground state. Many systems, such as a perfect crystal lattice, have a unique ground state and therefore have zero entropy at absolute zero. It is also possible for the highest excited state to have absolute zero te ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Quantum Number
In quantum physics and chemistry, quantum numbers describe values of conserved quantities in the dynamics of a quantum system. Quantum numbers correspond to eigenvalues of operators that commute with the Hamiltonian—quantities that can be known with precision at the same time as the system's energyspecifically, observables \widehat that commute with the Hamiltonian are simultaneously diagonalizable with it and so the eigenvalues a and the energy (eigenvalues of the Hamiltonian) are not limited by an uncertainty relation arising from non-commutativity.—and their corresponding eigenspaces. Together, a specification of all of the quantum numbers of a quantum system fully characterize a basis state of the system, and can in principle be measured together. An important aspect of quantum mechanics is the quantization of many observable quantities of interest.Many observables have discrete spectra (sets of eigenvalues) in quantum mechanics, so the quantities can only be ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
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 b ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Atomic Structure
Every atom is composed of a nucleus and one or more electrons bound to the nucleus. The nucleus is made of one or more protons and a number of neutrons. Only the most common variety of hydrogen has no neutrons. Every solid, liquid, gas, and plasma is composed of neutral or ionized atoms. Atoms are extremely small, typically around 100 picometers across. They are so small that accurately predicting their behavior using classical physics, as if they were tennis balls for example, is not possible due to quantum effects. More than 99.94% of an atom's mass is in the nucleus. The protons have a positive electric charge, the electrons have a negative electric charge, and the neutrons have no electric charge. If the number of protons and electrons are equal, then the atom is electrically neutral. If an atom has more or fewer electrons than protons, then it has an overall negative or positive charge, respectively – such atoms are called ions. The electrons of an atom ar ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
