Related papers: High-accuracy Rb$_{2}^+$ interaction potentials ba…
With the recently emerging global interest in building a next generation of circular electron-positron colliders to study the properties of the Higgs boson, and other important topics in particle physics at ultra-high beam energies, it is…
Implementation of Effective Core Potentials (ECPs) into the molecular scattering suite UKRmol+ is presented together with a set of calculations for a range of targets relevant for plasma modeling. Continuum description in scattering and…
We develop a cubic scaling approach to excited-state-specific second order perturbation theory in which the completeness of a local correlation treatment is carefully matched between the ground and excited state. With this matching, the…
We outline ideas on desired properties for a new generation of effective core potentials (ECPs) that will allow valence-only calculations to reach the full potential offered by recent advances in many-body wave function methods. The key…
Using the relativistic coupled-cluster method, we have calculated ionization potentials, E1 matrix elements and dipole polarizabilities of many low-lying states of Ca$^+$. Contributions from the Breit interaction are given explicitly for…
The study of $t$+$t$ cluster states in $^{6}$He provides valuable insights into exotic nuclear structures and the behavior of fermionic cluster systems. This study shows rich cluster resonant state structures above the threshold, identified…
The reaction dynamics for the H + HeH$^+$ $\rightarrow$ He + H$_2^+$ reaction in its electronic ground state is investigated using two different representations of the potential energy surface (PES). The first uses a combined kernel and…
We have implemented relativistic formulations of DIP-EOMCCSD and DIP-EOMCCSDT within the 1eX2C and DC-, DCG-, and DCB-X2C frameworks. Direct comparisons against full 4c-DIP-EOMCCSD calculations show excellent agreement with…
The energy spectrum of the $^{12}C$ nucleus with $(J^{\pi}, T)=(0^+,0)$ and $(2^+,0)$ is investigated in the framework of the multicluster dynamical model by using a deep $\alpha \alpha$-potential with forbidden states in the S and D waves.…
The accurate description of nuclear quantum effects, such as zero-point energy, is important for modeling a wide range of chemical and biological processes. Within the nuclear-electronic orbital (NEO) approach, such effects are incorporated…
In order to explore the effects of high levels of electron correlation on the real-time coupled cluster formalism and algorithmic behavior, we introduce a time-dependent implementation of the CC3 singles, doubles and approximate triples…
We generalize the Aufbau suppressed coupled cluster formalism into the realm of doubly excited states by deriving, implementing, and testing a wave function initialization strategy that allows the zeroth order wave function to match the…
We present two entanglement concentration protocols (ECPs) for arbitrary three-electron W state based on their charges and spins. Different from other ECPs, in both two ECPs, with the help of the electronic polarization beam splitter (PBS)…
We introduce a novel class of coupled cluster (CC) methods that leverage the seniority concept to enhance efficiency and accuracy in electronic structure calculations. While existing approaches, such as the pair coupled cluster doubles…
We examine the $^{12}$C+$^{12}$C elastic scattering over a wide energy range from 32.0 to 70.7 MeV in the laboratory system within the framework of the Optical model and the Coupled-Channels formalism. The $^{12}$C+$^{12}$C system has been…
Calculated energy levels from recent \emph{ab initio} studies of the electronic structure of SrCl$_{2}$:Yb$^{2+}$ and CsCaBr$_{3}$:Yb$^{2+}$ are fitted with a semi-empirical "crystal-field" Hamiltonian, which acts within the model space…
Analytical formulas for the excitation energies as well as for the electric quadrupole reduced transition probabilities in the ground, beta and gamma bands were derived within the coherent state model for the near vibrational and well…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
Basics of the Born-Oppenheimer (B-O) approximation are reviewed. Assuming the domain of applicability of B-O approximation is limited to 4 significant digits (s.d.) in energy spectrum, where mass, relativistic and QED corrections do NOT…
The paper presents a theoretical study of the dynamics of the H + HCl system on the potential energy surface (PES) of Bian and Werner (Bian, W.; Werner, H. -J., J. Chem. Phys. 2000, 112, 220). A time-dependent wave packet approach was…