Atomic Structure Calculations
In 1921, a visit by Niels Bohr to Cambridge inspired Douglas to apply his numerical skills to Bohr’s theory of the atom, for which he obtained his Ph.D. in 1926 - his advisor was Ernest Rutherford. With the publication of Schrödinger’s equation in the same year, Douglas was able to apply his knowledge of differential equations and numerical analysis to the new quantum theory. He derived the Hartree equations for the distribution of electrons in an atom and proposed the self-consistent field method for their solution. The wavefunctions from this theory did not satisfy the Pauli exclusion principle for which Slater showed that determinantal functions are required. V. Fock published the ``equations with exchange’’ now known as Hartree-Fock equations. These are considerably more demanding computationally even with the efficient methods Hartree proposed for the calculation of exchange contributions.
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