On the Calculation of the Interaction Potential in Multiatomic Systems

Computational Mathematics and Mathematical Physics - A numerical method for finding the potential of a multiatomic system in the real space is proposed. A distinctive feature of this method is the...     

Minimal Bases in Complete 3-Lattices

In this paper, u-convergence problems for multiple Fourier series with monotone and with positive coefficients in the L _p metrics are considered.     

Quantum-mechanical modeling without wave functions

It has been shown that the variational principle can be used as the practical way to find the electron density and the total energy in terms of the density functional theory without solving the Kohn-Sham equations (the so-called orbital-free approach). The equilibrium interatomic distances and binding energies found using examples of diatomic systems Si₂, Al₂, and P₂ are in good agreement with the published data. The results obtained for Si-Al, Si-P, and Al-P dimers are also close to the results obtained by the Kohn-Sham method.