Related papers: Benchmarking ionization potentials from the simple…
Excited states exhibiting double excitation character are notoriously difficult to model using conventional single-reference methods, such as adiabatic time-dependent density-functional theory (TD-DFT) or equation-of-motion coupled cluster…
We study a two-grid strategy for decoupling the time-dependent Poisson-Nernst-Planck equations describing the mass concentration of ions and the electrostatic potential. The computational system is decoupled to smaller systems by using…
Water scarcity is a dilemma facing much of the global population. Cation intercalation desalination (CID) cells, which use intercalation host compounds (IHCs) in combination with ion-exchange membranes (IEMs), could aid in addressing this…
The particle identification of charged hadrons, especially for the separation of $K$ and $\pi$, is crucial for the flavour physics study. Ionization measurement with the cluster counting technique, which has much less fluctuation than…
We report the implementation of equation-of-motion coupled-cluster (EOMCC) method in the four-component relativistic framework with the spherical atomic potential to generate the excited states from a closed-shell atomic configuration. This…
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…
Tailored coupled cluster theory represents a computationally inexpensive way to describe static and dynamical electron correlation effects. In this work, we scrutinize the performance of various tailored coupled cluster methods externally…
The International Linear Collider (ILC) will collide polarised electrons and positrons at beam energies of 45.6 GeV to 250 GeV and optionally up to 500 GeV. To fully exploit the physics potential of this machine, not only the luminosity and…
We formulate a general three-dimensional semiclassical model for the study of correlated multielectron escape during fragmentation of molecules driven by intense infrared laser pulses, while fully accounting for the magnetic field of the…
Bound state properties of the negatively charged Ps$^{-}$ ion (or $e^{-} e^{+} e^{-}$) are discussed. The expectation values of operators which correspond to these properties have been determined with the use of the highly accurate wave…
The classical map hypernetted-chain (CHNC) method for interacting electrons uses a kinetic energy functional in the form of a classical-fluid temperature. Here we show that the CHNC generated two-body densities and pair-distribution…
The potential energy curves of P2 and P2+ have been calculated using an approximate, albeit strictly N-representable, energy functional of the one-particle reduced density matrix: PNOF5. Quite satisfactory accord is found for the…
We use first-principles spin-polarized energy density method (EDM) to calculate the atomic energies in isolated $a_0[100](010)$ edge, $a_0[100](011)$ edge, $\frac{a_0}{2}[\bar1\bar11](1\bar10)$ edge and $\frac{a_0}{2}[111](1\bar10)$…
Heating of trapped ion clouds by interactions with free electrons crossing the trapping potential was observed. A model describing such process was proposed and discussed. The presented approach predicts two effects: pushing and heating of…
In this work, we present frozen natural orbital (FNO) based implementations of equation-of-motion (EOM) coupled-cluster (CC) with singles, doubles, and triples (SDT) for ionization potential (IP), double ionization potential (DIP), electron…
Potential energy surfaces of the hydrogen molecular ion H$_2^+$ in the Born-Oppenheimer approximation are computed by means of the Riccati-Pad\'e method (RPM). The convergence properties of the method are analyzed for different states. The…
We present an information-theoretic assessment of atomic and molecular densities in the ground state and under a range of physical scenarios--excitation, confinement, and ensemblization. Comparisons across densities obtained from…
We present the results of experimental studies of photon-negative ion interactions involving the dynamics of two electrons. Resonances associated with doubly excited states of Li^- and He^- have been observed using laser photodetachment…
We show that we can predict the first ionization energy of the carbon atom to within 0.872 cm$^{-1}$ of the experimental value. This is an improvement of more than a factor of 6.5 over the preceding best prediction in [Phys. Rev. A 81,…
Laser cooling methods for trapped ions are most commonly studied at low energies, i.e., in the Lamb-Dicke regime. However, ions in experiments are often excited to higher energies for which the Lamb-Dicke approximation breaks down. Here we…