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We present the implementation of an electronic-structure approach dedicated to ionization dynamics of molecules interacting with x-ray free-electron laser (XFEL) pulses. In our scheme, molecular orbitals for molecular core-hole states are…
We present a code for modelling the ionization conditions of optically thin astrophysical gas structures. Given the gas hydrogen density, equilibrium temperature, elemental abundances, and the ionizing spectrum, the code solves the…
In this paper, a non-intrusive reduced-order model (ROM) for parametric reactor kinetics simulations is presented. Time-dependent ROMs are notoriously data intensive and difficult to implement when nonlinear multiphysics phenomena are…
Accurate calculations of molecular crystals are crucial for drug design and crystal engineering. However, periodic high-level density functional calculations using hybrid functionals are often prohibitively expensive for relevant systems.…
Differential cross sections of ($p,n$) and ($^3$He,$t$) charge-exchange reactions leading to the excitation of the isobaric analog state (IAS) of the target nucleus are calculated with the distorted wave Born approximation. The $G$-matrix…
We present the extension of the time-dependent configuration interaction singles (TDCIS) method to the computation of the electron kinetic-energy spectrum in photoionization processes. Especially for strong and long ionizing light pulses…
Metal-semiconductor contacts are a pillar of modern semiconductor technology. Historically, their microscopic understanding has been hampered by the inability of traditional analytical and numerical methods to fully capture the complex…
Our computation effort is primarily concentrated on support of current and future measurements being carried out at various synchrotron radiation facilities around the globe, and photodissociation computations for astrophysical…
We present an efficient algorithm for computing the exact exchange contributions in the Hartree-Fock and hybrid density functional theory models on the basis of the fast multipole method (FMM). Our algorithm is based on the observation that…
The equation of state (EOS) for partially ionized carbon, oxygen, and carbon-oxygen mixtures at temperatures 3\times10^5 K <~ T <~ 3\times10^6 K is calculated over a wide range of densities, using the method of free energy minimization in…
Accurate prediction of metal-oxide adhesion in high-entropy alloys (HEAs) is challenging because interfacial segregation, atomic environments, and macroscopic thermodynamic quantities are strongly correlated. Relying solely on…
openCOSMO-RS is an open-source predictive thermodynamic model that can be applied to a broad range of systems in various chemical and biochemical engineering domains. This study focuses on improving openCOSMO-RS by introducing a new…
Many areas of chemistry are devoted to the challenge of understanding, predicting, and controlling the behavior of strongly localized electrons. Examples include molecular magnetism and luminescence, color centers in crystals,…
The collisions between high-energy ions and solids can result in significant physical and chemical changes to the material. These effects are potentially important for better understanding the chemistry of interstellar and planetary bodies,…
The effect of autoionizing resonances in atomic systems and processes is reviewed. Theoretical framework for treating resonances in the coupled channel approximation using the R-matrix method, as well as approximations related to plasma…
The availability of collisional rate coefficients is a prerequisite for an accurate interpretation of astrophysical observations, since the observed media often harbour densities where molecules are populated under non--LTE conditions. In…
We propose a new model for treating solid-phase photoprocesses in interstellar ice analogues. In this approach, photoionization and photoexcitation are included in more detail, and the production of electronically-excited (suprathermal)…
We report extensive theoretical calculations on the rotation-inversion excitation of interstellar ammonia (NH3) due to collisions with atomic and molecular hydrogen (both para- and ortho-H2). Close-coupling calculations are performed for…
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…
The fragmentation of carbon monoxide dimers induced by collisions with low energy Ar$^{9+}$ ions is investigated using the COLTRIMS technique. The presence of a neighbor molecule in the dimer serves here as a diagnostic tool to probe the…