AI 中文总结
本研究提出自洽单体双杂化密度泛函理论OBDH，将OBMP2微扰势嵌入广义Kohn-Sham框架，结合投影嵌入降低计算成本，经基准测试其性能优于标准DFT，具备精确电子结构计算潜力。
AI 中文摘要
我们提出自洽单体双杂化（OBDH）密度泛函理论（DFT）的发展。该方法将单体二阶Møller-Plesset（OBMP2）微扰势直接嵌入广义Kohn-Sham框架，使轨道可在MP2级动态关联下优化。与现有轨道优化双杂化不同，OBDH既不需要优化有效势，也不需要微扰轨道弛豫修正。能量泛函结合半局域交换-关联泛函、精确交换与OBMP2关联，由此系统推导有效哈密顿量与自洽场方程。为降低计算成本，对OBMP2分量应用带同心局域截断的投影嵌入，称为sub-OBDH。在双原子势能曲线、自相互作用误差、有机分子二面角扭转及非共价带电体系相互作用能上对OBDH与sub-OBDH进行基准测试，所有体系中OBDH均持续优于标准DFT，展现出精确且实用的电子结构计算潜力。
英文摘要
We present the development of self-consistent one-body double-hybrid (OBDH) density functional theory (DFT). In this approach, the one-body second-order Møller-Plesset (OBMP2) perturbation potential is embedded directly in the generalized Kohn-Sham framework, allowing orbitals to be optimized in the presence of MP2-level dynamic correlation. Unlike existing orbital-optimized double hybrids, OBDH requires neither the optimized effective potential nor perturbative orbital relaxation corrections. The energy functional combines a semilocal exchange-correlation functional, exact exchange, and OBMP2 correlation, from which the effective Hamiltonian and self-consistent-field equations are systematically derived. To reduce computational cost, projector-based embedding with concentric localization truncation is applied to the OBMP2 component, termed sub-OBDH. OBDH and sub-OBDH are benchmarked on diatomic potential energy curves, self-interaction errors, dihedral torsions of organic molecules, and interaction energies in non-covalent charged systems. Across all systems, OBDH consistently outperforms standard DFT, demonstrating its potential for accurate and practical electronic structure calculations.
Comments10 pages, 5 figures, 1 table
