Related papers: PyQCAMS: Python Quasi-Classical Atom-Molecule Scat…
We develop a semiclassical framework for studying quantum particles constrained to curved surfaces using the momentous quantum mechanics formalism, which extends classical phase-space to include quantum fluctuation variables (moments). In a…
We report results of fully non-perturbative, Path Integral Monte Carlo (PIMC) calculations for dilute neutron matter. The neutron-neutron interaction in the s channel is parameterized by the scattering length and the effective range. We…
We present the NuclearConfectionery, a modular framework for simulating the full dynamical evolution of relativistic heavy-ion collisions. Its core hydrodynamic module, CCAKE 2.0, represents a major advance over previous SPH-based…
We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach…
Based on a semi-empirical generalized Anderson-Newns model we construct a pseudo-particle description for electron emission due to de-excitation of metastable molecules at surfaces. The pseudo-particle approach allows us to treat resonant…
Cooperative scattering in cold atoms has gained renewed interest, in particular in the context of single-photon superradiance, with the recent experimental observation of super-and subradiance in dilute atomic clouds. Numerical simulations…
We investigate the scattering cross section of aligned dipolar molecules in low-temperature gases. Over a wide range of collision energies relevant to contemporary experiments, the cross section declines in inverse proportion to the…
We present PyXtal, a new package based on the Python programming language, used to generate structures with specific symmetry and chemical compositions for both atomic and molecular systems. This soft ware provides support for various…
We investigate the extent to which the nuclear transverse response to electron scattering in the quasielastic region, evaluated in the random-phase approximation can be described by ring approximation calculations. Different effective…
Magnetron sputtering is an essential technique in combinatorial materials science, enabling the efficient synthesis of thin-film materials libraries with continuous compositional gradients. For exploring multidimensional search spaces,…
This study deals with the understanding of hydrogen atom scattering from graphene, a process critical for exploring C-H bond formation and energy transfer during the atom surface collision. In our previous work (J.Chem.Phys \textbf{159},…
Resonant inelastic X-ray scattering (RIXS) is the workhorse experimental technique for probing the structural degradation of higher-capacity cathode materials. However, the interpretation of experimental spectra is challenging due to the…
For selected classes of quantum mechanical Hamiltonians a canonical association of a decay semigroup is presented. The spectrum of the generator of this semigroup is a pure eigenvalue spectrum and it coincides with the set of all…
The prediction of product translational, vibrational, and rotational energy distributions for arbitrary initial conditions for reactive atom+diatom collisions is of considerable practical interest in atmospheric re-entry. Due to the large…
Catering to emerging satellite-based free-space optical (FSO) communication networks and exploiting polarization encoding via Stokes operators, we propose a novel simultaneous quantum-classical communications (SQCC) protocol. The protocol…
We present a scattering model for nuclei with similar masses. In this three-body model, the projectile has a core+valence structure, whereas the target is identical to the core nucleus. The three-body wave functions must be symmetrized for…
A new combination of first principle molecular dynamics (MD) simulations with a rate equation model presented in the preceding paper (paper I) is applied to analyze in detail the scattering of argon atoms from a platinum (111) surface. The…
We introduce and discuss a hybrid quantum-mechanics molecular-mechanics (QM-MM) approach for Car-Parrinello DFT simulations with pseudopotentials and planewaves basis, designed for the treatment of periodic systems. In this implementation…
Compton scattering is one of the fundamental interaction processes of light with matter. Already upon its discovery [1] it was described as a billiard-type collision of a photon kicking a quasi-free electron. With decreasing photon energy,…
The independent atom model - pixel counting method (IAM-PCM) for the description of ion-molecule collisions is reviewed. The method was introduced (in 2016) to improve on the simple additivity rule according to which scattering cross…