相关论文: Relativistic coupled-cluster calculation of core i…
The phenomenon of orbital relaxation upon excitation of core electrons is a major problem in the linear-response treatment of core-hole spectroscopies. Rather than addressing relaxation through direct dynamical correlation of the excited…
We revisit a model in which the ionization energy of a metal particle is associated with the work done by the image charge force in moving the electron from infinity to a small cut-off distance just outside the surface. We show that this…
It is shown how data on the cluster correlation function can be used in order to reconstruct the density of the pregalactic density field on the cluster mass scale. The method is applied to the data on the cluster correlation amplitude --…
Ionization potentials, excitation energies, transition properties, and hyperfine structure constants of the low-lying $3p^6 3d^{9} \ ^2D_{5/2}$, $3p^6 3d^{9} \ ^2D_{3/2}$, $3p^5 3d^{10} \ ^2P_{3/2}$ and $3p^5 3d^{10} \ ^2P_{1/2}$ atomic…
Ionization rates and Stark shifts of H$_2$, CO, O$_2$, H$_2$O, and CH$_4$ in static electric fields have been computed with coupled-cluster methods in a basis set of atom-centered Gaussian functions with complex-scaled exponent.…
Metal cluster ionization potentials are important characteristics of these "artificial atoms," but extracting these quantities from cluster photoabsorption spectra, especially in the presence of thermal smearing, remains a big challenge.…
We report an improved implementation for evaluating the analytical gradients of the random phase approximation (RPA) electron-correlation energy based on atomic orbitals and the localized resolution of identity scheme. The more efficient…
Core-polarization interactions are investigated in low-energy electron elastic scattering from the atoms In,Sn,Eu,Au and At through the calculation of their electron affinities. The complex angular momentum method wherein is embedded the…
Machine learning interatomic potentials are revolutionizing large-scale, accurate atomistic modelling in material science and chemistry. Many potentials use atomic cluster expansion or equivariant message passing frameworks. Such frameworks…
We introduce affordable computational strategies for calculating orbital and pair-orbital energies in atomic and molecular systems. Our methods are based on the pair Coupled Cluster Doubles (pCCD) ansatz and its orbital-optimized variant.…
The Fock expansion, which describes the properties of two-electron atoms near the nucleus, is studied. The angular Fock coefficients $\psi_{k,p}(\alpha,\theta)$ with the maximum possible value of subscript $p$ are calculated on examples of…
We report a highly accurate \textit{ab initio} study of the ionization potential (IP) and electron affinity (EA) of element 119. Electronic correlation are treated within the relativistic coupled cluster theory including excitations up to…
The electron-detachment energy is measured by its ionization potential (IP). As a result, it is a fundamental observable and important molecular electronic signature in photoelectron spectroscopy. A precise theoretical prediction of…
Properly spin-adapted coupled-cluster theory for general open-shell configurations remains an active area of research in electronic structure theory. In this contribution we examine Lindgren's normal-ordered exponential ansatz to correlate…
The double ionization potential (DIP) equation-of-motion (EOM) coupled-cluster (CC) method with 4-hole--2-particle (4$h$-2$p$) excitations on top of the CC with singles, doubles, and triples calculation, abbreviated as…
A model is constructed in which pair potentials are combined with the cluster expansion method in order to better describe the energetics of structurally relaxed substitutional alloys. The effect of structural relaxations away from the…
Motivated by the recent demonstration of its use as a tool for the detection and characterization of phase-shape correlations in multivariate time series, we show that eigenvalue decomposition can also be applied to a matrix of indices of…
Within a rather general tight-binding framework, we studied the magnetic properties of Ni$_{n}$ clusters with $n=9$ through 60. In addition to usual hopping, exchange, and spin-orbit coupling terms, our Hamiltonian also included orbital…
The combined structural and electronic complexity of iron oxides poses many challenges to atomistic modeling. To leverage limitations in terms of the accessible length and time scales, one requires a physically justified interatomic…
A balanced description of both static and dynamic correlations in electronic systems with nearly degenerate low-lying states presents a challenge for multi-configurational methods on classical computers. We present here a quantum algorithm…