Related papers: UKRmol+: a suite for modelling of electronic proce…
Hadron-hadron collisions at high energies are investigated in the Ultra-relativistic-Quantum-Molecular-Dynamics approach (UrQMD). This microscopic transport model is designed to study pp, pA and A+A collisions. It describes the…
We establish a link between quantum mechanical molecular simulations and the transfer matrix of a molecule. The transfer matrix (T-matrix) of an object provides a complete description of its electromagnetic response. Once the T-matrices of…
Electron energy loss spectroscopy is consolidating as a powerful tool to explore electronic (as well as vibrational) excitations of matter, including molecules. Performed in a scanning transmission electron microscope, this technique is…
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…
H\"uckel molecular orbital (HMO) theory provides a semi-empirical treatment of the electronic structure in conjugated {\pi}-electronic systems. A scalable system-agnostic execution of HMO theory on a quantum computer is reported here based…
In recent years it became possible to align molecules in free space using ultrashort laser pulses. Here we explore two schemes for controlling molecule-surface scattering process, which are based on the laser-induced molecular alignment. In…
The rotation of trapped molecules offers a promising platform for quantum technologies and quantum information processing. In parallel, quantum error correction codes that can protect quantum information encoded in rotational states of a…
We present a formulation and implementation of the DFT+\textit{U} method within the framework of linear combination of numerical atomic orbitals (NAO). Our implementation not only enables single-point total energy and electronic-structure…
We use machine learning to enable large-scale molecular dynamics (MD) of a correlated electron model under the Gutzwiller approximation scheme. This model exhibits a Mott transition as a function of on-site Coulomb repulsion $U$. The…
During the past years several variance reduction techniques for Monte Carlo electron transport have been developed in order to reduce the electron computation time transport for absorbed dose distribution. We have implemented the Macro…
Electron collisions with O$_2$ at scattering energies below 1 eV are studied in the fixed-nuclei approximation for a range of internuclear separations using the ab initio molecular R-matrix method. The $^2\Pi_g$ scattering eigenphases and…
Inspired by the picture portraying the KNO scaling violation as an extension of the geometrical scaling violation, the current study proposes a phenomenological model for multi-particle production in hadron collisions based on the…
Permanent electric dipole moments (EDMs) of fundamental particles such as the electron are signatures of parity and time-reversal violation due to physics beyond the standard model. EDM measurements probe new physics at energy scales well…
We develop a quantum embedding method that enables accurate and efficient treatment of interactions between molecules and an environment, while explicitly including many-body correlations. The molecule is composed of classical nuclei and…
An alternative method is introduced to solve a simple two-dimensional models describing vibrational excitation and dissociation processes during the electron-molecule collisions. The model works with one electronic and one nuclear degree of…
Organic reaction, the foundation of modern chemical industry, is crucial for new material development and drug discovery. However, deciphering reaction mechanisms and modeling multi-molecular relationships remain formidable challenges due…
The Ultra-relativistic Quantum-Molecular-Dynamics model (UrQMD) is used to study central Pb+Pb reactions at RHIC ($\sqrt{s}=200$ AGeV). The computed collision spectrum reveals that the major part (approx. 80%) of the dynamics is governed by…
We formulate a computationally efficient time-independent method based on the multi-electron molecular R-matrix formalism. This method is used to calculate transition matrix elements for the multi-photon ionization of atoms and molecules…
A general variational approach for computing the rovibrational dynamics of polyatomic molecules in the presence of external electric fields is presented. Highly accurate, full-dimensional variational calculations provide a basis of…
Electron scattering is a tool that can provide relatively clean view of the nuclear structure in both ground and excited states, as it depends on the well-known electromagnetic interaction. But since the common expressions for its cross…