论文标题
多体扩展的完整配置相互作用理论，地面和激发态的一阶特性
Ground and Excited State First-Order Properties in Many-Body Expanded Full Configuration Interaction Theory
论文作者
论文摘要
最近提出的多体扩展的完整构型相互作用（MBE-FCI）方法扩展到激发态和静态一阶特性，与总体状态相关能量不同。在激发能的激发能和（过渡）偶极矩的结果中提出了两种典型的异核双极学的偶极矩---- lih和mgo - 在增强相关性的一致基集中，最高为四倍 - $ζ$质量。鉴于MBE-FCI属性是在不访问采样波函数和相应减少密度矩阵的存储的情况下进行评估的，因此与一般一阶性能的计算相关的内存开销仅与所需属性的尺寸缩放。结合所证明的性能，当前的发展必定会通过多体扩展的电子相关处理来接受广泛的未来应用。
The recently proposed many-body expanded full configuration interaction (MBE-FCI) method is extended to excited states and static first-order properties different from total, ground state correlation energies. Results are presented for excitation energies and (transition) dipole moments of two prototypical, heteronuclear diatomics---LiH and MgO---in augmented correlation consistent basis sets of up to quadruple-$ζ$ quality. Given that MBE-FCI properties are evaluated without recourse to a sampled wave function and the storage of corresponding reduced density matrices, the memory overhead associated with the calculation of general first-order properties only scales with the dimension of the desired property. In combination with the demonstrated performance, the present developments are bound to admit a wide range of future applications by means of many-body expanded treatments of electron correlation.
