Related papers: Ionization potentials and electron affinity of oga…
Abundant evidence has shown the emergence of exotic chemical phenomena under pressure, including the formation of unexpected compounds and strange crystal structures. In many cases, there is no convincing explanation for these phenomena and…
We present the implementation of relativistic coupled cluster quadratic response theory (QR-CC), following our development of relativistic equation of motion coupled cluster quadratic response theory (QR-EOMCC) [X. Yuan et al., J. Chem.…
We use perturbed relativistic coupled-cluster (PRCC) theory to compute the electric dipole polarizabilities $\alpha$ of Zn, Cd and Hg. The computations are done using the Dirac-Coulomb-Breit Hamiltonian with Uehling potential to incorporate…
We present an ab initio study of electronic correlation effects in a molecular cluster derived from the hexanuclear ferric wheel [LiFe6(OCH3)12-(dbm)6]PF6. The electronic and magnetic properties of this cluster have been studied with…
Electron-electron correlation forms the basis of difficulties encountered in multi-electron systems. Accurate treatment of the correlation problem is likely to unravel some nice physical properties of matter embedded in this correlation. In…
Effective collision strengths for forbidden transitions among the 5 energetically lowest finestructure levels of O II are calculated in the Breit-Pauli approximation using the R-matrix method. Results are presented for the electron…
On the assumption that two electrons with the same group velocity effectively attract each other a simple model Hamiltonian is proposed to question the existence of unconventional electron pairs formed by electrons in a strong periodic…
We consider the homogenization at second-order in $\varepsilon$ of $\mathbb{L}$-periodic Schr\"odinger operators with rapidly oscillating potentials of the form $H^\varepsilon =-\Delta + \varepsilon^{-1} v(x,\varepsilon^{-1}x ) + W(x)$ on…
We present three dimensional time-dependent calculations of ionization of arbitrarily spatially oriented H$_2^+$ by attosecond, intense, high-frequency laser fields. The ionization probability shows a strong dependence on both the…
Joint electron-ion energy spectra for the dissociative ionization of a model H$_2^+$ in few-cycle, infrared laser pulses are calculated via the numerical ab initio solution of the time-dependent Schr\"odinger equation. A strong,…
We studied the structural and the electronic properties of ionized and neutral small Au clusters via plane wave pseudopotential calculations. All except the anionic heptamer favor one-dimensional zigzag structures or two-dimensional…
The distinguishable cluster approximation applied to coupled cluster doubles equations greatly improves absolute and relative energies. We apply the same approximation to the triples equations and demonstrate that it can also improve…
Highly charged ions (HCIs) combine compact electronic structure with strong relativistic effects, offering both robustness against external perturbations and enhanced sensitivity to variations of the fine-structure constant. Recent advances…
In this work, we assess the accuracy of dielectric-dependent hybrid density functionals and many-body perturbation theory methods for the calculation of electron affinities of small water clusters, including hydrogen-bonded water dimer and…
We present the theory and implementation of a highly efficient relativistic third-order algebraic diagrammatic construction [ADC(3)] method based on a four-component (4c) Dirac-Coulomb (DC) Hamiltonian for the calculation of ionization…
We present a theoretical study of the ionization potential in small anionic gold clusters, using density functional theory, with and without exact-exchange, and many body perturbation theory, namely the G0W0 approach. We find that G0W0 is…
By critically evaluating higher-order nonlinear effects to the isotope shifts (ISs) in the low-lying transition frequencies of the singly charged calcium ion, stringent constraint on the electron-neutron coupling due to a hypothetical boson…
The convergent close-coupling method is applied to the calculation of fully differential cross sections for ionization of atomic hydrogen by 15.6 eV electrons. We find that even at this low energy the method is able to yield predictive…
Motivated by recent experimental advances, including the ongoing development of an optical atomic clock in singly ionised radium, we perform a detailed theoretical characterisation of Ra+ and its lighter analogue, Ba+. Both ions are of…
An empirical potential with fluctuating charges is proposed for modelling (MgO)_n clusters in both the molecular (small n) and bulk (n->infty) regimes. Vectorial polarization forces are explicitely taken into account in the self-consistent…