- HF wavefunctions (Hartree-Fock wavefunctions)
- Макаров: волновые функции Хартри-Фока
Универсальный англо-русский словарь. Академик.ру. 2011.
HF wavefunctions (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
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
Spin contamination — In computational chemistry, spin contamination is the artificial mixing of different electronic spin states. This can occur when an approximate orbital based wave function is represented in an unrestricted form – that is, when the spatial parts… … Wikipedia
Contamination de spin — En chimie numérique, la contamination de spin est le mélange artificiel de plusieurs états de spins électroniques. Ce mélange peut se produire lorsqu une fonction d onde basée sur une fonction orbitalaire approchée est représentée sous une forme… … Wikipédia en Français
