Related papers: UKRmol+: a suite for modelling of electronic proce…
We provide an integration of the universal, perturbative explicitly correlated [2]$_\text{R12}$-correction in the context of the Variational Quantum Eigensolver (VQE). This approach is able to increase the accuracy of the underlying…
Merlin++ is a C++ charged-particle tracking library developed for the simulation and analysis of complex beam dynamics within high energy particle accelerators. Accurate simulation and analysis of particle dynamics is an essential part of…
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…
Heavy-ion collisions can be simulated by means of comprehensive approaches, to include the many different reaction mechanisms which may contribute. QMD models and their relativistic extensions are examples of these approaches based on Monte…
We introduce a new strategy for compositional neural surrogates for radiation-matter interactions, a key task spanning domains from particle physics through nuclear and space engineering to medical physics. Exploiting the locality and the…
Coulomb integrals, i.e., matrix elements of bare or screened Coulomb interaction between one-electron orbitals, are fundamental objects in many approaches developed to tackle the challenging problem of calculating the electronic structure…
In this work we report ab initio calculations for the $H_2^+$ molecule interacting with ultrashort intense laser pulses. We analyse several observables that can, in principle, be available experimentally, in order to get a deeper…
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…
The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules.…
Despite the success of deep learning methods in quantum chemistry, their representational capacity is most often confined to neutral, closed-shell molecules. However, real-world chemical systems often exhibit complex characteristics,…
In this paper, we propose a new algorithm based on radial symmetry center method to track colloidal particles close to contact, where the optical images of the particles start to overlap in digital video microscopy. This overlapping effect…
Neutrinos play a crucial role in particle physics, but cannot be tracked in collider experiments. If more than one neutrino is present in a collision event, it is impossible to extract neutrinos' information using any of the traditional…
We study numerically collisions between protons and $H_2^+$ molecular ions at intermediate impact energies by using the Classical Trajectory Monte Carlo method (CTMC). Total and differential cross sections are computed. The results are…
Quantum metrology plays a fundamental role in many scientific areas. However, the complexity of engineering entangled probes and the external noise raise technological barriers for realizing the expected precision of the to-be-estimated…
We extend the model of exciton-plasmon materials to include a ro-vibrational structure of molecules using wave-packet propagations on electronic potential energy surfaces. The new model replaces conventional two-level emitters with more…
Quantum entanglement has emerged as a great resource for interactions between molecules and radiation. We propose a new paradigm of stimulated Raman scattering with entangled photons. A quantum ultrafast Raman spectroscopy is developed for…
We present an improved model on neutrino- and electron-nucleon scattering cross sections using effective leading order PDFs with a new scaling variable xi_w. Non-perturbative QCD effects at low Q^2 are separately treated for u and d valence…
In the field of polaritonic chemistry, strong light-matter interactions are used to alter a chemical reaction inside an optical cavity. To explain and understand these processes, the development of reliable theoretical models is essential.…
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…
The rotational excitation of the three asymmetric-top molecular ion isotopologues H$_2$O$^+$, HDO$^+$, and D$_2$O$^+$ is studied theoretically using a combined framework of electron-molecule R-matrix scattering theory, multichannel…