Direct ab initio calculation of ground-state electronic energies and densities for atoms and molecules through a time-dependent single hydrodynamical equation

Abstract

Listen

Translate article

By using an imaginary-time evolution technique, coupled with the minimization of an expectation value, ground-state electron densities and energies have been directly calculated for six atomic and molecular systems (He, Be++, Ne, H2, HeH+, He2++), from a single time-dependent (TD) quantum fluid dynamical equation of motion whose real-time solution yields the TD electron density. For all the systems, a local Wigner-type correlation functional has been employed. For Ne, a local exchange functional is used while, for all the other systems, the exchange energy is calculated exactly. The static (ground-state) results are of beyond-Hartree–Fock quality for all the species.