分数粒子数的密度泛函理论：最大束缚电子数处能量的导数间断
Density Functional Theory for Fractional Particle Number: Derivative Discontinuity of the Energy at the Maximum Number of Bound Electrons
摘要：
研究了系综密度泛函理论（DFT）的精确交换关联势在最大束缚电子数$J_{max}$为特定整数时的导数不连续性.最近开发的复标度模拟DFT扩展到分数粒子数，并用于研究束缚态和亚稳态的系综。研究发现，在包括$J_{max}$的整数粒子数处，精确交换关联势经历不连续跳跃。对于小于$J_{max}$的整数，由于化学势的实位移，跳跃是纯实的。在$J_{max}$处，跳跃具有反映$(J_{max}+1)$状态的有限寿命的非零虚部。
英文摘要：
The derivative discontinuity in the exact exchange-correlation potential of ensemble Density Functional Theory (DFT) is investigated at the specific integer number that corresponds to the maximum number of bound electrons, $J_{max}$. A recently developed complex-scaled analog of DFT is extended to fractional particle numbers and used to study ensembles of both bound and metastable states. It is found that the exact exchange-correlation potential experiences discontinuous jumps at integer particle numbers including $J_{max}$. For integers below $J_{max}$ the jump is purely real because of the real shift in the chemical potential. At $J_{max}$, the jump has a non-zero imaginary component reflecting the finite lifetime of the $(J_{max}+1)$ state.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
