Abstract. We explore the usefulness of a quantum fluid dynamics (QFD) approach for quantitative electronic structure calculations of many-electron systems. By combining QFD and density functional theory, a single time-dependent nonlinear QFD equation can be derived. The equation is further transformed into a diffusion-type form by an imaginary-time evolution method, whose asymptotic solution reaches a global minimum and the many-body ground-state wavefunction. The time-dependent generalized pseudospectral method is extended to solve the diffusion equation in spherical coordinates, allowing optimal and nonuniform spatial discretization and accurate and efficient solution of the diffusion function in space and time. The procedure is applied to the study of electronic energies, densities and other ground-state properties of noble gas atoms (He, Ne, Ar, Kr, Xe). The results are in good agreement with other best available values. The method offers a conceptually appealing and computationally practical procedure for the treatment of many-electron systems beyond the Hartree-Fock level.

Print publication: Issue 9 (14 May 2002)
Received 14 November 2001, in final form 27 February 2002
Published 24 April 2002