External non-uniform magnetic fields acting on molecules induce non-collinear spin-densities and spin-symmetry breaking. This necessitates a general two-component Pauli spinor representation. In this paper, we report the implementation of a General Hartree-Fock method, without any spin constraints, for non-perturbative calculations with finite non-uniform fields. London atomic orbitals are used to ensure faster basis convergence as well as invariance under constant gauge shifts of the magnetic vector potential. The implementation has been applied to an investigate the joint orbital and spin response to a field gradient---quantified through the anapole moments---of a set of small molecules placed in a linearly varying magnetic field. The relative contributions of orbital and spin-Zeeman interaction terms have been studied both theoretically and computationally. Spin effects are stronger and show a general paramagnetic behaviour for closed shell molecules while orbital effects can have either direction. Basis set convergence and size effects of anapole susceptibility tensors have been reported. The relation of the mixed anapole susceptibility tensor to chirality is also demonstrated.
Nonequilibrium Solvent Polarization Effects in Real-Time Electronic Dynamics of Solute Molecules Subject to Time-Dependent Electric Fields: A New Feature of the Polarizable Continuum Model
Effect of dipole polarizability on positron binding by strongly polar molecules
正电子与极性分子结合的模型被认为是由分子外的偶极势与一个强排斥的核心，一个给定的半径相结合。使用现有的结合能的实验数据导致非物理小核心半径的所有分子的研究。这表明，在简单模型中被忽略的电子-正电子相关性在确定结合能方面起着重要作用。我们占这些包括通过微扰理论和非微扰极化电位。微扰模型对一系列极性有机分子和氰化氢的结合能进行了可靠的预测。该模型还与从实验数据推断的结合能对极化率的线性依赖性一致[Danielson等人2009 J. Phys. B：At.摩尔光学物理学42 235203]。然而，对于大多数分子来说，有效的核心半径仍然是非物理性的小。非微扰处理分子极化导致物理上有意义的核心半径的所有分子的研究，并使更准确的预测结合能几乎所有的分子考虑。
On the Proper Derivation of the Floquet-based Quantum Classical Liouville Equation and Surface Hopping Describing a Molecule or Material Subject to an External Field
Preparation and control of electronic wave packets in neutral molecules via attosecond x-ray processes
Technical University of Denmark（丹麦技术大学）；University of Hamburg（汉堡大学）；Deutsches Elektronen-Synchrotron DESY（德国电子同步加速器）；The Hamburg Centre for Ultrafast Imaging（汉堡超快成像中心）；Friedrich Schiller University Jena（耶拿弗里德里希·席勒大学）；Q-Chem, Inc.（Q-Chem公司）；University of Southern California（南加州大学）
Spin-free formulation of the multireference driven similarity renormalization group: A benchmark study of first-row diatomic molecules and spin-crossover energetics
Electric Dipole Moments and Static Dipole Polarizabilities of Alkali--Alkaline-Earth Molecules: Non-relativistic versus relativistic coupled-cluster theory analyses
Approaching meV level for transition energies in the radium monofluoride molecule RaF and radium cation Ra$^+$ by including quantum-electrodynamics effects
本文报道了一氟化镭分子$^{226}$ RaF和镭阳离子$^{226}$ Ra $^+$跃迁能的高精度理论预测。考虑过渡$X~^2Σ_{1/2} \to A~^2Π_{1/2}$在RaF是这个分子的主要特征之一，并可用于激光冷却RaF的电子电偶极矩的后续测量。对于分子和原子的预测，我们超越了狄拉克-库仑哈密顿和治疗高阶电子关联效应内的耦合集群理论，包括四倍和更高的振幅。量子电动力学（QED）的影响包括非微扰使用的模型QED运营商，现在实施的分子。结果表明，在分子和原子计算中包含QED效应是解决Dirac-Coulomb-Breit哈密顿量和实验中获得的理论值之间的差异的关键因素。与实验值的剩余偏差在几个meV之内。这比通常被认为是理论分子物理学中的指导线的“化学精度”（1 kcal/mol=43 meV）好一个数量级以上。
Excited states of the hydrogen molecule in magnetic fields: The singlet Sigma states of the parallel configuration
本文研究了在均匀磁场作用下氢分子平行组态的激发态，磁场强度B=0- 100 a. u.高达七个激发研究gerade以及ungerade自旋单重态的Sigma对称性与高精度。详细讨论了随着场强的增加，以及光谱的整体行为的各个状态的势能曲线的演变。遇到了各种现象，例如激发态的解离通道的变化序列和由此产生的外阱的形成。所得数据在磁白矮星分析中的可能应用
