Related papers: MOLSCAT: a program for non-reactive quantum scatte…
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,…
Scattering probes the internal structure of quantum systems. We calculate the two-particle elastic scattering phase shift for a short-ranged interaction on a quantum computer. Short-ranged interactions with a large scattering length or…
We show that multichannel quantum defect theory (MQDT) can be applied successfully as an efficient computational method for cold molecular collisions in Li+NH, which has a deep and strongly anisotropic interaction potential. In this…
The R-matrix method is a fully-quantum time-independent scattering method, used to simulate nuclear, electron-atom, electron-ion, electron-molecule scattering and more. Here, a novel R-matrix method, RmatReact, is presented as applied to…
Over the past decade, massive modeling practices on low temperature plasma (LTP) reveal that input data such as microscopic scattering cross sections are crucial to output macroscopic phenomena. In Monte Carlo collision (MCC) modeling on…
We propose a hybrid quantum-classical framework to solve the elastic scattering phase shift of two well-bound nuclei in an uncoupled channel. Within this framework, we develop a many-body formalism in which the continuum scattering states…
Studying chemical reactions, particularly in the gas phase, relies heavily on computing scattering matrix elements. These elements are essential for characterizing molecular reactions and accurately determining reaction probabilities.…
We present a new general algorithm for calculating arbitrary jet cross sections in arbitrary scattering processes to next-to-leading accuracy in perturbative QCD. The algorithm is based on the subtraction method. The key ingredients are new…
This paper deals with the theory of collisions between two ultracold particles with a special focus on molecules. It describes the general features of the scattering theory of two particles with internal structure, using a time-independent…
This paper introduces students and instructors to the use of Scilab for calculating phase shifts from phenomenological potentials in nuclear, atomic, and molecular scattering, beginning with a Riccati-type nonlinear differential equation…
We present a general formulation of multichannel quantum-defect theory (MQDT) for anisotropic long-range potentials. The theory unifies the treatment of atomic and molecular interactions of all types, and greatly expands the set of…
Elastic scattering of a twisted (Bessel) electron beam by CO$_2$ molecules is studied theoretically at high energies. The molecule's structure is optimized using coupled cluster theory and density functional theory with…
Quantum scattering calculations for strongly interacting molecular systems are computationally demanding due to the large number of molecular states coupled by the anisotropy of atom - molecule interactions. We demonstrate that thermal rate…
Small-angle X-ray or neutron scattering (SAXS/SANS/SAS) is widely used to obtain structural information on biomolecules or soft-matter complexes in solution. Deriving a molecular interpretation of the scattering signals requires methods for…
Rigorous quantum scattering calculations on ultracold molecular collisions in external fields present an outstanding computational problem due to strongly anisotropic atom-molecule interactions that depend on the relative orientation of the…
A simple Monte Carlo procedure is described for simulating the multiple scattering and absorption of electrons with the incident energy in the range 1-50 keV moving through a slab of uniformly distributed material of given atomic number,…
We present a multichannel quantum-defect theory for slow atomic collisions that takes advantages of the analytic solutions for the long-range potential, and both the energy and the angular-momentum insensitivities of the short-range…
Integrable Quantum Field Theories can be solved exactly using bootstrap techniques based on their elastic and factorisable S-matrix. While knowledge of the scattering amplitudes reveals the exact spectrum of particles and their on-shell…
We present the point-coupling Hamiltonian as a model for frequency-independent linear optical devices acting on propagating optical modes described as a continua of harmonic oscillators. We formally integrate the Heisenberg equations of…
An approach has been devised and tested for preserving the molecular geometry and taking into account energetic considerations during Reverse Monte Carlo modeling. Instead of the commonly used fixed neighbour constraints, where molecules…