Hartree-Fock wavefunctions

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• Hartree-Fock — In computational physics and computational chemistry, the Hartree Fock (HF) method is an approximate method for the determination of the ground state wavefunction and ground state energy of a quantum many body system.The Hartree Fock method… …   Wikipedia

• 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. They add electron correlation which is a more accurate way of including the… …   Wikipedia

• Fock matrix — In quantum mechanics, the Fock matrix is a matrix approximating the single electron energy operator of a given quantum system in a given set of basis vectors.It is most often formed in computational chemistry when attempting to solve the Roothaan …   Wikipedia

• Douglas Hartree — Douglas Rayner Hartree PhD, FRS (27 March 1897 – 12 February 1958) was an English mathematician and physicist most famous for the development of numerical analysis and its application to the Hartree Fock equations of atomic physics and the… …   Wikipedia

• Davidson correction — The Davidson correction is a simple correction that is often applied in calculations using the method of configuration interaction, which is one of several post Hartree–Fock ab initio quantum chemistry methods in the field of computational… …   Wikipedia

• Enrico Clementi — is a pioneer in computational techniques for quantum chemistry and Molecular dynamics.Dr. Clementi was born in Cembra, Italy, in 1931. He received his Ph.D. in Chemistry from University of Pavia in 1954 and joined IBM Research in 1961. At IBM he… …   Wikipedia

• Nuclear structure — Physics portal This page is an adapted translation of the corresponding fr:Structure nucléaire As will be noted, there remain void paragraphs, as on the original (which provides no sources). Competent Wikipedians are welcom …   Wikipedia

• Wave function — Not to be confused with the related concept of the Wave equation Some trajectories of a harmonic oscillator (a ball attached to a spring) in classical mechanics (A B) and quantum mechanics (C H). In quantum mechanics (C H), the ball has a wave… …   Wikipedia

• Molecular orbital — See also: Molecular orbital theory In chemistry, a molecular orbital (or MO) is a mathematical function describing the wave like behavior of an electron in a molecule. This function can be used to calculate chemical and physical properties such… …   Wikipedia

• Koopmans' theorem — is an approximation in molecular orbital theory, such as density functional theory, or Hartree Fock theory, in which the first ionization energy of a molecule is equal to the energy of the highest occupied molecular orbital (the HOMO), and the… …   Wikipedia

• Møller–Plesset perturbation theory — Electronic structure methods Tight binding Nearly free electron model Hartree–Fock method Modern valence bond Generalized valence bond Møller–Plesset perturbation th …   Wikipedia