Solution of the Hartree–Fock equations by a pseudospectral method: Application to diatomic molecules

Abstract

An improved version of the pseudospectral method is used to accurately solve the Hartree–Fock equations for the neon atom and the diatomic molecules H2 and Li2. Because the method eliminates two-electron integrals and is amenable to efficient vectorization on a supercomputer, order of magnitude reductions in computation time can be expected for large polyatomic molecules (for which a straightforward generalization of the procedure described here exists). The present work demonstrates that accuracy comparable to conventional methods can be achieved by the pseudospectral technique.