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The Slater determinant is named for John C. Slater, who introduced the determinant in 1929 as a means of ensuring the antisymmetry of a many-electron wave function, [2] although the wave function in the determinant form first appeared independently in Heisenberg's [3] and Dirac's [4] [5] articles three years earlier.
A solution to the lack of anti-symmetry in the Hartree method came when it was shown that a Slater determinant, a determinant of one-particle orbitals first used by Heisenberg and Dirac in 1926, trivially satisfies the antisymmetric property of the exact solution and hence is a suitable ansatz for applying the variational principle.
An example provided in Slater's original paper is for the iron atom which has nuclear charge 26 and electronic configuration 1s 2 2s 2 2p 6 3s 2 3p 6 3d 6 4s 2.The screening constant, and subsequently the shielded (or effective) nuclear charge for each electron is deduced as: [1]
Slater determinants are constructed from sets of orthonormal spin orbitals, so that | =, making the identity matrix and simplifying the above matrix equation. The solution of the CI procedure are some eigenvalues E j {\displaystyle \mathbf {E} ^{j}} and their corresponding eigenvectors c I j {\displaystyle \mathbf {c} _{I}^{j}} .
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. [1] For example, the electron configuration of the neon atom is 1s 2 2s 2 2p 6 , meaning that the 1s, 2s, and 2p subshells are occupied by two, two, and six ...
Helium atom scattering (HAS) is a surface analysis technique used in materials science. It provides information about the surface structure and lattice dynamics of a material by measuring the diffracted atoms from a monochromatic helium beam incident on the sample.
Exact wave functions, however, cannot generally be expressed as single determinants. The single-determinant approximation does not take into account Coulomb correlation, leading to a total electronic energy different from the exact solution of the non-relativistic Schrödinger equation within the Born–Oppenheimer approximation.
Slater-type orbitals (STOs) or Slater-type functions (STFs) are functions used as atomic orbitals in the linear combination of atomic orbitals molecular orbital method. They are named after the physicist John C. Slater , who introduced them in 1930.