Optimizing single Slater determinant for Electronic Hamiltonian with Lagrange multipliers and Newton-Raphson methods as an alternative to ground state calculations via Hartree-Fock self consistent field

22 Oct 2018 Kristyan Sandor

Considering the emblematic Hartree-Fock (HF) energy expression with single Slater determinant and the ortho-normal molecular orbits (MO) in it, expressed as a linear combination (LC) of atomic orbits (LCAO) basis set functions, the HF energy expression is in fact a 4th order polynomial of the LCAO coefficients, which is relatively easy to handle. The energy optimization via the Variation Principle can be made with a Lagrange multiplier method to keep the ortho-normal property and the Newton-Raphson (NR) method to find the function minimum... (read more)

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