AI 中文总结
该研究采用系综变分蒙特卡洛方法优化强关联量子缺陷的激发态波函数，发现PBE0轨道及目标泛函优化可显著影响激发能，强调需优化所有参数以获得准确结果。
AI 中文摘要
采用最新提出的系综变分蒙特卡洛（VMC）方法，研究强关联点缺陷的优化波函数，包括金刚石中的氮空位中心、硅空位中心，以及氮化铝中的替位铁杂质、替位铬杂质。研究了完全优化的行列式展开参数、轨道和Jastrow关联因子对这些体系的影响。发现杂化泛函PBE0产生的轨道比半局部PBE的轨道更优（具有更低的目标泛函），这会使激发能变化达0.5 eV；通过直接优化目标泛函可进一步改进，使激发能变化达0.2 eV。不同缺陷的最重要参数不同，因此需优化所有参数以获得强关联缺陷中准确的激发态。
英文摘要
Using the recently introduced ensemble variational Monte Carlo (VMC), we study optimized wave functions for strongly correlated point defects, including nitrogen-vacancy and silicon-vacancy centers in diamond and substitutional iron and chromium impurities in aluminum nitride. We study the effects of fully optimized determinant expansion parameters, orbitals, and Jastrow correlation factors on these systems. We find that orbitals from the hybrid functional PBE0 are much better (have lower objective functional) than semilocal PBE, which results in changes in the excitation energies up to 0.5 eV. Further improvements can be made by directly optimizing the objective functional, resulting in changes in excitation energies up to 0.2 eV. The most important parameter varies from defect to defect, reinforcing the necessity of optimizing all parameters to obtain accurate excited states in strongly correlated defects.
