A question of balance: Kinetic balance for electrons and positrons

作者：Dyall Kenneth G^*

来源：Chemical Physics, 2012, 395: 35-43.

DOI：10.1016/j.chemphys.2011.07.009

• Kinetic balance
• Gaussian basis sets
• Dirac equation
• Positron affinity
• Prolapse
• Negative-energy states

The kinetic balance criterion used in current relativistic basis set codes is satisfied by the electron solutions of the Dirac equation, but not the positron solutions. A proposal for applying kinetic balance to both sets of solutions is presented. The method is applied along with "normal" kinetic balance to one-electron systems, to investigate its possible relation to prolapse, and to the positron affinity of F , to investigate the kinetic energy deficiency for positron solutions. The new method reduces but does not eliminate prolapse for energy-optimized basis sets, and provides faster and smoother convergence with basis set size for the positron affinity.

• 出版日期2012-2-20