Related papers: Benchmarking ionization potentials from the simple…
The development of intense high-energy radiation sources and the improvement of techniques for detecting charged fragments have made possible experiments on multiple ionization of a molecule with registration of the momentum and charge of…
The electronic polarization energies, P = (P+) + (P-), of a PTCDA (perylenetetracarboxylic acid dianhydride) cation and anion in a crystalline thin film on a metallic substrate are computed and compared with measurements of the PTCDA…
A double-index atomic partitioning of the molecular first-order density matrix is proposed. Contributions diagonal in the atomic indices correspond to atomic density matrices, whereas off-diagonal contributions carry information about the…
We introduce a local machine-learning method for predicting the electron densities of periodic systems. The framework is based on a numerical, atom-centred auxiliary basis, which enables an accurate expansion of the all-electron density in…
Ultrahigh rate performance of active particles used in lithium-ion battery electrodes has been revealed by single-particle measurements, which indicates a huge potential for developing high-power batteries. However, the charging/discharging…
We have operated a Medipix2 CMOS readout chip, with amplifying, shaping and charge discriminating front-end electronics integrated on the pixel-level, as a highly segmented direct charge collecting anode in a three-stage gas electron…
The accurate calculation of the (differential) correlation energy is central to the quantum chemical description of bond-formation and bond-dissociation processes. In order to estimate the quality of single- and multi-reference approaches…
A unitary coupled-cluster (UCC)-based self-consistent electron propagator theory (EPT) is proposed for the description of electron-detached and electron-attached states. Two practical schemes, termed IP/EA-UCC3 and IP/EA-qUCCSD, are…
The hydration free energies of ions exhibit an approximately quadratic dependence on the ionic charge, as predicted by the Born model. We analyze this behavior using second-order perturbation theory. This provides effective methods to…
A method is presented for calculating binding energies and other properties of extended interacting systems using the projected density of transitions (PDoT) which is the probability distribution for transitions of different energies…
Air-ionization chambers have been used in radiotherapy and particle therapy for decades. However, fundamental parameters in action in the detector responses are sparsely studied. In this work we aimed to measure the electronic attachment,…
This work develops an analytical model to consistently interpret the steady-state and small-perturbation response (both in the time and frequency domain) of photoanodes for solar water-splitting. In addition to accounting for the…
Accurate {\it ab initio} calculations have been carried out to study the valence electron removal energies and oscillator strengths of astrophysically important electromagnetic transitions of quadruply ionized vanadium, $V^{4+}$. Many…
Ab initio calculations including electron correlation are still extremely costly except for the smallest atoms and molecules. Therefore, our purpose in the present study is to employ a bond-order correlation approach to obtain, via…
In previous work, we constructed a statistical framework for estimating the rate of clustered ionization from charged particle radiation in DNA. This model is extended to include contributions from secondary electrons. Using a simple…
We have developed one electron detachment theory from a closed-shell atomic configuration in the relativistic Fock-space coupled-cluster ansatz. Using this method, we determine sensitivity coefficients to the variation of the fine structure…
We report on an elementary quantum network of two atomic ions separated by 230 m. The ions are trapped in different buildings and connected with 520(2) m of optical fiber. At each network node, the electronic state of an ion is entangled…
Top quark production in the process $e^+e^- \to t\bar{t}$ at a future linear electron positron collider with polarised beams is a powerful tool to determine indirectly the scale of new physics. The presented study, based on a detailed…
We present the positron coupled cluster singles and doubles (POS-CCSD) method to calculate positron binding energies in molecules. This framework treats electrons and positrons on an equal footing and includes up to simultaneous…
The charged environment within a dense plasma leads to the phenomenon of ionization potential depression (IPD) for ions embedded in the plasma. Accurate predictions of the IPD effect are of crucial importance for modeling atomic processes…