Related papers: MOLSCAT: a program for non-reactive quantum scatte…
We introduce COLOSS, a program designed to address the scattering problem using a bound-state technique known as complex scaling. In this method, the oscillatory boundary conditions of the wave function are transformed into exponentially…
A scattering resonance is one of the most striking quantum effects in low-temperature molecular collisions. Predicted decades ago theoretically, they have only been resolved experimentally for systems involving at most four atoms. Extension…
We develop a Monte Carlo wave function algorithm for the quantum linear Boltzmann equation, a Markovian master equation describing the quantum motion of a test particle interacting with the particles of an environmental background gas. The…
We developed a general theoretical approach and a user-ready computer code that permit to study the dynamics of collisional energy transfer and ro-vibrational energy exchange in complex molecule-molecule collisions. The method is a mixture…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
DDSCAT.5a is a freely available software package which applies the "discrete dipole approximation" (DDA) to calculate scattering and absorption of electromagnetic waves by targets with arbitrary geometries and complex refractive index. The…
We apply to the nucleon-nucleus inelastic process a fully coherent microscopic multiple scattering approach. Our study addresses the complexities inherent in characterizing inelastic scattering events, offering a comprehensive theoretical…
QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum…
Semi-leptonic electroweak interactions in nuclei - such as \beta decay, \mu capture, charged- and neutral-current neutrino reactions, and electron scattering - are described by a set of multipole operators carrying definite parity and…
The article discusses the correctness of the assumption about the similarity of molecular continuum electron functions with wave functions in electron-atom scattering. The elastic scattering of slow particles by pair of non-overlapping…
Cross sections from low-energy neutron-nucleus scattering have been evaluated using a coupled channel theory of scattering. Both a coordinate-space and a momentum-space formalism of that coupled-channel theory are considered.A simple…
We describe experimentally observed collective dynamics in colloidal suspensions of model hard-sphere particles using a modified mode coupling theory (MCT). This rescaled MCT is capable to describe quantitatively the wave-vector and…
A new web-server called The Molecule Calculator (MolCalc) is presented. The entry page is a molecular editor (JSmol) for interactive molecule building. The resulting structure can then be used to estimate molecular properties such as heats…
A multi-channel algebraic scattering theory, to find solutions of coupled-channel scattering problems with interactions determined by collective models, has been structured to ensure that the Pauli principle is not violated. Positive…
Physics based emulators offer a fast and reliable replacement for an exact solution of the scattering problem in nuclear physics. Previous work developed a reduced-basis emulator for single-channel elastic scattering using an optical…
Rigorous coupled-channel quantum scattering calculations on molecular collisions in external fields are computationally demanding due to the need to account for a large number of coupled channels and multiple total angular momenta $J$ of…
The present study presents a comprehensive theoretical investigation of atom and asymmetric top molecule inelastic scattering based on the R-matrix formalism. The proposed methodology establishes a rigorous framework for treating inelastic…
General formulas describing the multiple scattering of electron by polyatomic molecules have been derived within the framework of the model of non-overlapping atomic potentials. These formulas are applied to different carbon molecules, both…
AMDAT (Amorphous Molecular Dynamics Analysis Toolkit) is an open-source C++ toolkit for post-processing molecular dynamics trajectories, focused on high-performance static and dynamic analyses of amorphous, glassy, and polymer materials,…
Water (H$_2$O) is one of the most abundant molecules in the universe and is found in a wide variety of astrophysical environments. Rotational transitions in H$_2$O + H$_2$O collisions are important in modeling environments rich in water…