Molecular wave functions in momentum space

Momentum-space calculations exhibit two kinds of advantages over position space: First, the numerical solution of Hartree-Fock equation is feasible without expansion of the wave functions in a particular basis. Equations only exhibit one avoidable singularity even for the multicenter case. Several mathematical techniques are presented, including standard fast Fourier-transform (FFT) techniques and numerical calculation of the involved convolutions. Second, momentum representation contributes in an original way to a better understanding of several physical problems arising in quantum chemistry. The two-body density matrix involving the electronic correlation are examined in both position and momentum space. If an expansion in Gaussian functions is used, momentum space renders feasible the obtainment of a multidimensional fully correlated wave function, starting from the Hartree-Fock solution.