Related papers: Benchmarking an improved statistical adiabatic cha…
This work spotlights the Statistical Adiabatic Channel Model as an efficient and accurate method for deriving low temperature (de)-excitation rate coefficients for collisions induced by heavy projectiles. For such systems, fully quantum…
We use quantum and classical adiabatic capture theories to study the chemical reaction Li + CaH -> LiH + Ca. Using a recently developed ab initio potential energy surface, which provides an accurate representation of long-range interactions…
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…
We present an approach using a combination of coupled channel scattering calculations with a machine- learning technique based on Gaussian Process regression to determine the sensitivity of the rate constants for non-adiabatic transitions…
Microscopic thermal machines promise to play an important role in future quantum technologies. Making such devices widely applicable will require effective strategies to channel their output into easily accessible storage systems like…
Many physically interesting models show a quantum phase transition when a single parameter is varied through a critical point, where the ground state and the first excited state become degenerate. When this parameter appears as a coupling…
We develop an analytic model of thermal state-to-state rotationally inelastic collisions of asymmetric-top molecules with closed-shell atoms in electric fields, and apply it to the Ar--H$_2$O collision system. The predicted cross sections…
We present an approach for carrying out non-adiabatic molecular dynamics simulations of systems in which non-adiabatic transitions arise from the coupling between the classical atomic motions and a quasi-continuum of electronic quantum…
Adiabatic techniques are known to allow for engineering quantum states with high fidelity. This requirement is currently of large interest, as applications in quantum information require the preparation and manipulation of quantum states…
Quantum electrodynamics in 1 + 1D (QED2) shares intriguing properties with QCD, including confinement, string breaking, and interesting phase diagram when the non-trivial topological $\theta$-term is considered. Its lattice regularization…
The non-adiabatic quantum dynamics of the H+H$_2^+$ $\rightarrow$ H$_2$+ H$^+$ charge transfer reactions, and some isotopic variants, is studied with an accurate wave packet method. A recently developed $3\times$3 diabatic potential model…
We extend the rigorous adiabatic coupled-channel formalism to ultracold nonreactive atom-molecule collisions in the presence of an external magnetic field. The wavefunction of the collision complex is expanded in adiabatic basis states…
This study address the computational determination of catalytic reaction rates by moving beyond traditional Transition State Theory (TST), addressing its limitations in complex systems. The Hill relation framework, integrated with Adaptive…
The quantum adiabatic theorem is fundamental to time dependent quantum systems, but being able to characterize quantitatively an adiabatic evolution in many-body systems can be a challenge. This work demonstrates that the use of appropriate…
The rate constants required to model the OH$^+$ observations in different regions of the interstellar medium have been determined using state of the art quantum methods. First, state-to-state rate constants for the H$_2(v=0,J=0,1)$+…
The ultracold molecular conversion rate occurring in an adiabatic ramp through a Fano-Feshbach resonance is studied and compared in two statistical models. One model, the so-called stochastic phase space sampling (SPSS)[E.Hodby et al.,…
Estimating energy gaps, i.e. the energy difference between two different states, in quantum systems is crucial for understanding their properties. Conventionally, spectral gap estimation relies on independently computing the ground-state…
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…
Akin to the traditional quasi-classical trajectory method for investigating the dynamics on a single adiabatic potential energy surface for an elementary chemical reaction, we carry out the dynamics on a 2-state ab initio potential energy…
Despite its simplicity and strong theoretical guarantees, adiabatic state preparation has received considerably less interest than variational approaches for the preparation of low-energy electronic structure states. Two major reasons for…