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In the Hartree–Fock method of quantum mechanics, the Fock matrix is a matrix approximating the single-electron energy operator of a given quantum system...

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...

by convention) matrix of orbital energies. Unlike restricted Hartree–Fock theory for closed shell molecules, the form of the Fock matrix is not unique...

matrix and the Fock matrix used in solving the Roothaan equations to obtain the molecular orbitals of the Hartree–Fock method. The adjacency matrix of...

Vladimir Aleksandrovich Fock (or Fok; Russian: Влади́мир Алекса́ндрович Фок) (December 22, 1898 – December 27, 1974) was a Soviet physicist, who did foundational...

the Fock matrix (which depends on the coefficients C due to electron-electron interactions), C is a matrix of coefficients, S is the overlap matrix of...

Vladimir Fock: Fock matrix Fock operator Fock model Fock representation Fock space Bargmann–Fock space Fock state Fock symmetry Fock–Lorentz symmetry Fock–Schwinger...

Unrestricted Hartree–Fock (UHF) theory is the most common molecular orbital method for open shell molecules where the number of electrons of each spin...

be applied, where the states summed over to make the density matrix are drawn from a Fock space.: 174  Quantum decoherence theory typically involves non-isolated...

to fill the diagonal of the Fock matrix. After filling the non-diagonal elements and diagonalizing the resulting Fock matrix, the energies (eigenvalues)...

"Linear scaling computation of the Fock matrix. II. Rigorous bounds on exchange integrals and incremental Fock build". The Journal of Chemical Physics...

given a self-consistent optimized Hartree–Fock wavefunction | ψ 0 ⟩ {\displaystyle |\psi _{0}\rangle } , the matrix element of the Hamiltonian between the...

Fock spaces. The initial elements of S-matrix theory are found in Paul Dirac's 1927 paper "Über die Quantenmechanik der Stoßvorgänge". The S-matrix was...

physics, within the Hartree–Fock theory, the atomic and molecular orbitals can be defined by the eigenvectors of the Fock operator. The corresponding...

Matrix mechanics is a formulation of quantum mechanics created by Werner Heisenberg, Max Born, and Pascual Jordan in 1925. It was the first conceptually...

The Klein–Gordon equation (Klein–Fock–Gordon equation or sometimes Klein–Gordon–Fock equation) is a relativistic wave equation, related to the Schrödinger...

Configuration interaction (CI) is a post-Hartree–Fock linear variational method for solving the nonrelativistic Schrödinger equation within the Born–Oppenheimer...

notably, by Pascual Jordan and Vladimir Fock. In this approach, the quantum many-body states are represented in the Fock state basis, which are constructed...

correlation effects on the fragment can be accurately modeled by a post-Hartree–Fock solver. This method has shown high-quality results in 1D- and 2D- Hubbard...

Moreover, the matrix is always positive definite; that is to say, the eigenvalues are all strictly positive. Roothaan equations Hartree–Fock method Pi bond...