Related papers: Quantum dynamics of CO-H$_2$ in full dimensionalit…
We consider the scattering of two-bosons with negative parity and spin 0 or 1. Starting from helicity partial-wave scattering amplitudes we derive transformations that eliminate all kinematical constraints. Such amplitudes are expected to…
We present a numerical method to simulate the dynamics of continuous-variable quantum many-body systems. Our approach is based on custom neural-network many-body quantum states. We focus on dynamics of two-dimensional quantum rotors and…
We present numerical simulations of molecular clouds (MCs) with self-consistent CO gas-phase and isotope chemistry in various environments. The simulations are post-processed with a line radiative transfer code to obtain $^{12}$CO and…
We present quantum mechanical and quasiclassical trajectory calculations of cross sections for rovibrational transitions in ortho- and para-H_2 induced by collisions with He atoms. Cross sections were obtained for kinetic energies between…
The relative orientation of colliding molecules plays a key role in determining the rates of chemical processes. Here we examine in detail a prototypical example: rotational quenching of HD in cold collisions with H2. We show that the…
We show that a Gaussian Process model can be combined with a small number (of order 100) of scattering calculations to provide a multi-dimensional dependence of scattering observables on the experimentally controllable parameters such as…
We show that quantum interference-based coherent control is a highly efficient tool for tuning ultracold molecular collision dynamics, and is free from the limitations of commonly used methods that rely on external electromagnetic fields.…
Our knowledge about the "cold" Universe often relies on molecular spectra. A general property of such spectra is that the energy level populations are rarely at local thermodynamic equilibrium. Solving the radiative transfer thus requires…
Results are presented for the dynamics arising due to a sudden quench of a boson interaction parameter with the simultaneous switching on of a commensurate periodic potential, the latter providing a source of non-linearity that can cause…
Quantum mechanics is sensitive to the geometry of the underlying space. Here, we present a framework for quantum scattering of a non-relativistic particle confined to a two-dimensional space. When the motion manifold hosts localized…
The molecular energies of chemical systems have been successfully calculated on quantum computers, however, more attention has been paid to the dynamic process of chemical reactions in practical application, especially in catalyst design,…
A theoretical framework is presented for the computation of rovibrational polaritonic states of a molecule in a lossless infrared (IR) microcavity. In the proposed approach the quantum treatment of the rotational and vibrational motion of…
Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…
The quantization condition for interacting energy eigenvalues of the two-nucleon system in a finite cubic volume is derived in connection to the nucleon-nucleon scattering amplitudes. This condition is derived using an auxiliary (dimer)…
Water is a key molecule in many astrophysical studies. Its high dipole moment makes this molecule to be subthermally populated under the typical conditions of most astrophysical objects. This motivated the calculation of various sets of…
"Hot atoms", which are atoms in their excited states, transfer their energy to the surrounding atmosphere through collisions. This process of energy transfer is known as thermalization, and it plays a crucial role in various astrophysical…
Precision measurements are performed on highly excited vibrational quantum states of molecular hydrogen. The $v=12, J=0-3$ rovibrational levels of H$_2$ ($X^1\Sigma_g^+$), lying only $2000$ cm$^{-1}$ below the first dissociation limit, were…
Mixed-quantum classical (MQC) methods for simulating the dynamics of molecules at metal surfaces have the potential to accurately and efficiently provide mechanistic insight into reactive processes. Here, we introduce simple two-dimensional…
The vibrational quenching cross sections and corresponding low-temperature rate constants for the v = 1 and v = 2 states of CN- colliding with He and Ar atoms have been computed ab initio using new three dimensional potential energy…
In what has been described as the fourth age of Quantum Chemistry, variational nuclear motion programs are now routinely being used to obtain the vibration-rotation levels and corresponding wavefunctions of small molecules to the sort of…