量子Monte Carlo处理激发态

Quantum Monte Carlo Approach Process Excited State

提出了用于电子激发态的剩余函数变分量子MonteCarlo(SFVMC)方法 .导出了用于激发态的SFVMC方法的详细计算公式 .并用该方法计算了CH2 分子的X3B1态、11A1态和 2 1A1态的能量值 .计算结果表明 :对于CH2 分子的这 3个态 ,SFVMC方法只需要迭代到 3级能量值即可达到FCI方法的精度 ;SFVMC方法的 4级能量值和 5级能量值其相关能百分率可分别达到 80 %和 90 %以上 .

Surplus function variational quantum Monte Carlo approach for the electronic excited state has been built in this paper.The detailed calculations equations of surplus function variational quantum Monte Carlo approach of the excited state are also deduced in this paper.The energy values of X 3B 1 State,1 1A 1 state,and 2 1A 1 state of CH 2 molecule have been calculated by this approach as an example.The calculation results show that the precision of surplus function variational quantum Monte Carlo approach can achieve that of FCI approach only iteration to the third order energy value for three states of CH 2 molecule.The correlation energy percentages of the fourth order energy and the fifth order energy are above 80% and 90% by surplus function variational quantum Monte Carlo approach,respectively.