A local projection method for the linear combination of atomic orbital implementation of density-functional theory

Yang, Weitao
January 1991
Journal of Chemical Physics;1/15/1991, Vol. 94 Issue 2, p1208
Academic Journal
A local projection method is proposed for obtaining the solution of the Kohn–Sham equation within the density-functional theory of molecules. The method uses the conventional linear combination of atomic orbitals as the approximate orbitals. However, it does not require multicenter integration in the construction of algebraic eigenvalue equations, and thus significantly reduces the corresponding computational effort. The method is tested on the self-consistent calculations of nitrogen molecules, N2, with basis sets of various accuracies and found to give results which are as accurate as the conventional approach. It is also shown that the local projection method can be applied to the non-self-consistent calculation scheme and provides a most efficient method for carrying out this type of electronic structure calculations.


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