An alternative scheme for calculating the unrestricted Hartree-Fock equation: Application to the boron and neon atoms

作者：Miyasita Mitiyasu^*; Higuchi Katsuhiko; Higuchi Masahiko

来源：Physica B: Condensed Matter , 2012, 407(14): 2758-2762.

DOI：10.1016/j.physb.2012.04.022

• Unrestricted Hartree-Fock equation
• Atomic structure
• Boron atom
• Neon atom
• Virial theorem
• Electron-nucleus cusp condition

We present an alternative scheme for calculating the unrestricted Hartree-Fock (HF) equation. The scheme is based on the variational method utilizing the sophisticated basis functions that include no adjustable parameters. The validity of the present scheme is confirmed by actual calculations of the boron and neon atoms. The total energy of the present scheme is lower than that of the conventional restrictive HF equation, but higher than that of the CI method. Also, the resultant wave function satisfies the electron-nucleus cusp condition.

• 出版日期2012-7-15