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48 relations: Ab initio methods (nuclear physics), Ab initio quantum chemistry methods, ACES (computational chemistry), Ansatz, Atom, Baker–Campbell–Hausdorff formula, Basis set (chemistry), Borel functional calculus, Born–Oppenheimer approximation, Computational chemistry, Configuration interaction, Creation and annihilation operators, DIIS, Diradical, Electronic correlation, Excited state, Fock space, Franck–Condon principle, Hartree–Fock method, Hilbert space, Intensive and extensive properties, Jacobi method, Josef Paldus, List of quantum chemistry and solid-state physics software, Many-body problem, Møller–Plesset perturbation theory, Molecular Hamiltonian, Molecular orbital, Molecule, Multi-configurational self-consistent field, Nonlinear system, Normal order, Nuclear physics, Nuclear shell model, NWChem, Oktay Sinanoğlu, Perturbation theory, Post-Hartree–Fock, Quantum chemistry, Schrödinger equation, Second quantization, Size consistency and size extensivity, Slater determinant, State-universal coupled cluster, Taylor series, Three-body force, Valence bond theory, Variational principle.
Ab initio methods (nuclear physics)
In nuclear physics, ab initio methods seek to describe the atomic nucleus from the ground up by solving the non-relativistic Schrödinger equation for all constituent nucleons and the forces between them.
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Ab initio quantum chemistry methods
Ab initio quantum chemistry methods are computational chemistry methods based on quantum chemistry.
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ACES (computational chemistry)
Aces II (Advanced Concepts in Electronic Structure Theory) is an ab initio computational chemistry package for performing high-level quantum chemical ab initio calculations.
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Ansatz
In physics and mathematics, an ansatz (meaning: "initial placement of a tool at a work piece", plural ansätze; or ansatzes) is an educated guessIn his book on "The Nature of Mathematical Modelling", Neil Gershenfeld introduces ansatz, with interpretation "a trial answer", to be an important technique for solving differential equations.
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Atom
An atom is the smallest constituent unit of ordinary matter that has the properties of a chemical element.
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Baker–Campbell–Hausdorff formula
In mathematics, the Baker–Campbell–Hausdorff formula is the solution to the equation for possibly noncommutative and in the Lie algebra of a Lie group.
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Basis set (chemistry)
A basis set in theoretical and computational chemistry is a set of functions (called basis functions) that is used to represent the electronic wave function in the Hartree–Fock method or density-functional theory in order to turn the partial differential equations of the model into algebraic equations suitable for efficient implementation on a computer.
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Borel functional calculus
In functional analysis, a branch of mathematics, the Borel functional calculus is a functional calculus (that is, an assignment of operators from commutative algebras to functions defined on their spectra), which has particularly broad scope.
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Born–Oppenheimer approximation
In quantum chemistry and molecular physics, the Born–Oppenheimer (BO) approximation is the assumption that the motion of atomic nuclei and electrons in a molecule can be separated.
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Computational chemistry
Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems.
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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.
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Creation and annihilation operators
Creation and annihilation operators are mathematical operators that have widespread applications in quantum mechanics, notably in the study of quantum harmonic oscillators and many-particle systems.
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DIIS
DIIS (direct inversion in the iterative subspace or direct inversion of the iterative subspace), also known as Pulay mixing, is an extrapolation technique.
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Diradical
A diradical in organic chemistry is a molecular species with two electrons occupying two degenerate molecular orbitals (MO).
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Electronic correlation
Electronic correlation is the interaction between electrons in the electronic structure of a quantum system.
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Excited state
In quantum mechanics, an excited state of a system (such as an atom, molecule or nucleus) is any quantum state of the system that has a higher energy than the ground state (that is, more energy than the absolute minimum).
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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.
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Franck–Condon principle
The Franck–Condon principle is a rule in spectroscopy and quantum chemistry that explains the intensity of vibronic transitions.
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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.
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Hilbert space
The mathematical concept of a Hilbert space, named after David Hilbert, generalizes the notion of Euclidean space.
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Intensive and extensive properties
Physical properties of materials and systems can often be categorized as being either intensive or extensive quantities, according to how the property changes when the size (or extent) of the system changes.
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Jacobi method
In numerical linear algebra, the Jacobi method (or Jacobi iterative method) is an algorithm for determining the solutions of a diagonally dominant system of linear equations.
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Josef Paldus
Josef Paldus, (born November 25, 1935 in Bzí, Czech Republic) is a Distinguished Professor Emeritus of Applied Mathematics at the University of Waterloo, Ontario, Canada.
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List of quantum chemistry and solid-state physics software
Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry.
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Many-body problem
The many-body problem is a general name for a vast category of physical problems pertaining to the properties of microscopic systems made of a large number of interacting particles.
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Møller–Plesset perturbation theory
Møller–Plesset perturbation theory (MP) is one of several quantum chemistry post-Hartree–Fock ab initio methods in the field of computational chemistry.
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Molecular Hamiltonian
In atomic, molecular, and optical physics and quantum chemistry, the molecular Hamiltonian is the Hamiltonian operator representing the energy of the electrons and nuclei in a molecule.
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Molecular orbital
In chemistry, a molecular orbital (MO) is a mathematical function describing the wave-like behavior of an electron in a molecule.
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Molecule
A molecule is an electrically neutral group of two or more atoms held together by chemical bonds.
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Multi-configurational self-consistent field
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).
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Nonlinear system
In mathematics and science, a nonlinear system is a system in which the change of the output is not proportional to the change of the input.
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Normal order
In quantum field theory a product of quantum fields, or equivalently their creation and annihilation operators, is usually said to be normal ordered (also called Wick order) when all creation operators are to the left of all annihilation operators in the product.
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Nuclear physics
Nuclear physics is the field of physics that studies atomic nuclei and their constituents and interactions.
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Nuclear shell model
In nuclear physics and nuclear chemistry, the nuclear shell model is a model of the atomic nucleus which uses the Pauli exclusion principle to describe the structure of the nucleus in terms of energy levels.
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NWChem
NWChem is an ab initio computational chemistry software package which also includes quantum chemical and molecular dynamics functionality.
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Oktay Sinanoğlu
Oktay Sinanoğlu (25 February 1935 – 19 April 2015) was an internationally renowned Turkish physical chemist and molecular biophysicist.
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Perturbation theory
Perturbation theory comprises mathematical methods for finding an approximate solution to a problem, by starting from the exact solution of a related, simpler problem.
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Post-Hartree–Fock
In computational chemistry, post-Hartree–Fock methods are the set of methods developed to improve on the Hartree–Fock (HF), or self-consistent field (SCF) method.
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Quantum chemistry
Quantum chemistry is a branch of chemistry whose primary focus is the application of quantum mechanics in physical models and experiments of chemical systems.
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Schrödinger equation
In quantum mechanics, the Schrödinger equation is a mathematical equation that describes the changes over time of a physical system in which quantum effects, such as wave–particle duality, are significant.
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Second quantization
Second quantization, also referred to as occupation number representation, is a formalism used to describe and analyze quantum many-body systems.
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Size consistency and size extensivity
In quantum chemistry, size consistency and size extensivity are concepts relating to how the behaviour of quantum chemistry calculations changes with size.
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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 that satisfies anti-symmetry requirements, and consequently the Pauli principle, by changing sign upon exchange of two electrons (or other fermions).
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State-universal coupled cluster
State-universal coupled cluster (SUCC) method is one of several multi-reference coupled-cluster (MR) generalizations of single-reference coupled cluster method.
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Taylor series
In mathematics, a Taylor series is a representation of a function as an infinite sum of terms that are calculated from the values of the function's derivatives at a single point.
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Three-body force
A three-body force is a force that does not exist in a system of two objects but appears in a three-body system.
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Valence bond theory
In chemistry, valence bond (VB) theory is one of two basic theories, along with molecular orbital (MO) theory, that were developed to use the methods of quantum mechanics to explain chemical bonding.
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Variational principle
A variational principle is a scientific principle used within the calculus of variations, which develops general methods for finding functions which extremize the value of quantities that depend upon those functions.
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References
[1] https://en.wikipedia.org/wiki/Coupled_cluster
