An Alternative Scheme for Calculating the Unrestricted Hartree-Fock Equation: Application to the Boron and Neon Atoms

Details An Alternative Scheme for Calculating the Unrestricted Hartree-Fock Equation: Application to the Boron and Neon Atoms An Alternative Scheme for Calculating the Unrestricted Hartree-Fock Equation: Application to the Boron and Neon Atoms

2009-06-15

arxiv.org/abs/0906.2581v1

Physics

Condensed Matter

Other Condensed Matter

13 pages, 3 figures

Scientific paper

We present an alternative scheme for calculating the unrestricted Hartree-Fock equation. The scheme is based on the variational method utilizing the sophisticated basis functions that include no adjustable parameters. The validity and accuracy of the present scheme are confirmed by actual calculations of the boron and neon atoms. It is shown that the present scheme not only gives the reasonably lower total energy but also conserves the virial relation with enough accuracy.

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