Related papers: ASTRA: a Transition-Density-Matrix Approach to Mol…
Ionic crystals, such as solid electrolytes and complex oxides, are central to modern technologies for energy storage, sensing, actuation, and other functional applications. An important fundamental issue in the atomic and quantum-scale…
The R-matrix method has been used for theoretical calculation of electron collision with atoms and molecules for long years. The method was also formulated to treat photoionization process, however, its application has been mostly limited…
Shortcuts to adiabaticity (STA) are techniques allowing rapid variation of the system Hamiltonian without inducing excess heating. Fast optical transfer of atoms between different locations is a prime example of an STA application. We show…
We present a second-order formulation of multi-reference algebraic diagrammatic construction theory [Sokolov, A. Yu. J. Chem. Phys. 2018, 149, 204113] for simulating photoelectron spectra of strongly correlated systems (MR-ADC(2)). The…
The development of high-energy density solid-state batteries is critical for the achievement of carbon neutrality goals and the advancement of clean energy. Still, the fundamental understanding of lithium transport mechanisms and…
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…
By performing an ensemble of molecular dynamics simulations, the model-dependent ionisation state is computed for strongly interacting systems self-consistently. This is accomplished through a free energy minimisation framework based on the…
We present the first results from MARTA (Measuring Abundances at high Redshift with the T$_e$ Approach), a programme leveraging ultra-deep, medium-resolution JWST/NIRSpec spectroscopy to probe the interstellar medium (ISM) of star-forming…
In attosecond streaking, an electron is released by a short xuv pulse into a strong near infrared laser field. When the laser coupling between two states in the target is weak relative to the detuning, the streaking technique, which allows…
The absolute photodetachment cross-section characterizes the photostability of atomic and molecular anions against photodestruction by neutralization. The measurement of this quantity has been reported only for atomic and simple molecular…
A unified scheme using the R-matrix method has been developed for electron-ion recombination subsuming heretofore separate treatments of radiative and dielectronic recombination (RR and DR). The ab initio coupled channel approach unifies…
A new model for the electrical conductivity of dense plasmas with a mixture of ion species, containing no adjustable parameters, is presented. The model takes the temperature, mass density and relative abundances of the species as input. It…
We introduce a new suite of radiation-hydrodynamical simulations of galaxy formation and reionization called Aurora. The Aurora simulations make use of a spatially adaptive radiative transfer technique that lets us accurately capture the…
The potential energy curves, permanent and transition dipole moments, and the static dipolar polarizability, of molecular ions composed of one alkali-metal atom and a Strontium ion are determined with a quantum chemistry approach. The…
Collective two-color photoassociation of a freely-interacting 87Rb Bose-Einstein condensate is theoretically examined, focusing on stimulated Raman adiabatic passage (STIRAP) from an atomic to a stable molecular condensate. In particular,…
Far-UV photons (E<13.6 eV) from hot massive stars regulate, or at least influence, the heating, ionization, and chemistry of most of the neutral interstellar medium. Investigating the interaction between FUV radiation and interstellar…
We theoretically examine Raman photoassociation of a Bose-Einstein condensate, revisiting stimulated Raman adiabatic passage (STIRAP). Due to collisional mean-field shifts, efficient molecular conversion requires strong coupling and low…
We investigate theoretically charge migration following prompt double ionization of a polyatomic molecule (C$_2$H$_4$BrI) and find that for double ionization, correlation-driven charge migration appears to be particularly prominent, i.e.,…
The aim of this paper is to analyze from a mathematical perspective some existing schemes to partition a molecular density into several atomic contributions, with a specific focus on Iterative Stockholder Atom (ISA) methods. We provide a…
We generalize the idea of chainwise stimulated Raman adiabatic passage (STIRAP) [Kuznetsova \textit{et al.} Phys. Rev. A \textbf{78}, 021402(R) (2008)] to a photoassociation-based chainwise atom-molecule system, with the goal of directly…