We show that, as in Hartree Fock theory, the orbitals for excited state mean field theory can be optimized via a self-consistent one-electron equation in which electron-electron repulsion is accounted for through mean field operators. In addition to showing that this excited state ansatz is sufficiently close to a mean field product state to admit a one-electron formulation, this approach brings the orbital optimization speed to within roughly a factor of two of ground state mean field theory. The approach parallels Hartree Fock theory in multiple ways, including the presence of a commutator condition, a one-electron mean-field working equation, and acceleration via direct inversion in the iterative subspace. When combined with a configuration interaction singles Davidson solver for the excitation coefficients, the self consistent field formulation dramatically reduces the cost of the theory compared to previous approaches based on quasi-Newton descent.
Transition moments between excited electronic states from the Hermitian formulation of the coupled cluster quadratic response function
本文介绍了一种基于耦合集团理论[B]的期望值形式计算激发态间跃迁矩的新方法。Jeziorski和R. Moszynski，Int. J. Quant. 48，161（1993）]。新方法的工作表达式只采用耦合的集群振幅。在本论文中采用的近似的集群扩展是有限的单，双，和线性三重激发。计算得到的碱土原子单重态-单重态和三重态-三重态跃迁的偶极跃迁几率与已有的理论和实验数据符合得很好。与现有的耦合团簇响应理论相比，即使截断团簇算符中的激发，通过使用我们的方法获得的矩阵元也满足Hermitian对称性。作为新方法的数值证据的一部分，我们报告的激发三重态之间的过渡时刻，尚未在文献中报道的耦合簇理论的计算。在我们的计算中使用了根据相关一致性原理构造的Slater型基组。
Electronic excitation spectra and recovery of excited states with neural network wave functions
ByteDance Seed（字节跳动种子）；Department of Chemistry, The University of Hong Kong（香港大学化学系）；College of Chemistry and Molecular Engineering, Peking University（北京大学化学与分子工程学院）；School of Physics, Peking University（北京大学物理学院）
Symmetry-adapted formulation of the combined G-particle-hole Hypervirial equation and Hermitian Operator method
通过结合G-粒子-空穴超维里（GHV）方程方法[Alcoba et al. Int. J. Quantum Chem.109：3178（2009）]和厄米特算子（HO）方法[Bouten et al.Nucl.Phys.A 202：127（1973）]的程序，已经确定了分子系统中低位激发态的高精度能量。本文报道了一种合适的策略，引入点群对称性的框架内的组合GHV-HO方法，这导致了计算效率的提高。所得到的mixy适应配方已被应用于说明计算机的时间和硬件要求，在选定的化学系统的几个几何形状。
Excited-state potential-energy surfaces of metal-adsorbed organic molecules from Linear Expansion Δ-Self-Consistent Field Density-Functional Theory (ΔSCF-DFT)
准确、高效地模拟金属表面的激发态性质是研究金属表面吸附动力学的重要基础。为此，Gavnholt等人最近提出的线性展开Δ自洽场（leΔSCF）方法[Phys. Rev. B 78，075441（2008）]为耗时的准粒子计算提供了一种有效的替代方案。在该方法中，密度泛函理论的标准Kohn-Sham方程在类似于吸附质的气相轨道的Hilbert空间区域中的非平衡占据的约束下求解。在这项工作中，我们讨论了这种方法的适用性金属表面安装的有机吸附物的激发态动力学，特别是在分子开关的背景下。我们提出了必要的进步，以允许激发态势能面（PES）的质量一致的描述，并说明了与应用程序的概念，偶氮苯吸附在Ag（111）和Au（111）表面。我们发现，明确列入基板电子状态修改的拓扑结构的分子内激发态PES的分子，由于图像电荷和杂化效应。虽然气相中的分子显示出诱导异构化和逆反应的共振的清晰的能量分离，但表面吸附的分子没有。伴随的可能同时诱导两个过程将导致这种机制的转换效率显著降低。
A comprehensive, self-contained derivation of the one-body density matrices from single-reference excited-state calculation methods using the equation-of-motion formalism
Accurate electronic excitations for two alkali-halide systems obtained by density-functional theory and verified by multi-configuration self-consistent field calculations
Constrained Nuclear-Electronic Orbital Time-Dependent Density Functional Theory for Excited-State Dynamics with Nuclear Quantum Effects
Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin-Madison（威斯康星大学麦迪逊分校理论化学研究所和化学系）；Center for Advanced Materials Research, Beijing Normal University（北京师范大学先进材料研究中心）
Self-consistent one-electron equation including exchange and correlation in terms of equivalent function and phase norm: calculation for ground and excited states in a unified way
Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer
