A practical way to simulate multi-atomic systems without using of wave functions (orbitals) is proposed. Kinetic functionals for each type of atoms are constructed and then are used for complex systems. On examples of clusters containing Al, Si, C, and O it is shown that this method can describe structures and energies of multi-atomic systems not worse than the Kohn-Sham method but faster. Besides, it is demonstrated that the orbital-free version of the density functional theory may be used for finding equilibrium configurations of multi-atomic systems with covalent bonding. The equilibrium interatomic distances, interbonding angles and binding energies for Si3 and C3 clusters are found in good accordance with known data.
New Orbital Free Simulation Method Based on the Density Functional Theory, Applied and Computational Mathematics.
Vol. 6, No. 4,
2017, pp. 189-195.
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