Quantum variants of machine learning algorithms are discussed with emphasis on methodology, learning techniques and applications in broad and distinct domains of chemical physics.

Entanglement is at the core of quantum information processing and may prove essential for quantum speed-up. Inspired by both theoretical and experimental studies of spin-momentum coupling in systems of ultra-cold...

Interferences emerge when multiple pathways coexist together, leading toward the same result. Here, we report a theoretical study for a reaction scheme that leads to constructive quantum interference in a photoassociation (PA) reaction of a 87Rb Bose–Einstein condensate where the reactant spin state is prepared in a coherent superposition of multiple bare spin states. This is achieved by changing the reactive scattering channel in the PA reaction. As the origin of coherent control comes from the spin part of the wavefunction, we show that it is sufficient to use radio frequency (RF) coupling to achieve the superposition state. We simulate the RF coupling on a quantum processor (IBMQ Lima), and our results show that interferences can be used as a resource for the coherent control of photochemical reactions. The approach is general and can be employed to study a wide spectrum of chemical reactions in the ultracold regime.

Non-classical features like interference are already being harnessed to control the output of chemical reactions. However, quantum entanglement which is an equally enigmatic many-body quantum correlation can also be used as a powerful resource yet has eluded explicit attention. In this report, an experimental scheme under the crossed beam molecular dynamical setup, with the F + HD reaction, is proposed aiming to study the possible influence of entanglement within reactant pairs on the angular features of the product distribution. The aforesaid reaction has garnered interest recently, as an unusual horseshoe shape pattern in the product (HF) distribution was observed, which has been attributed to the coupling of spin and orbital degrees of freedom. An experimental scheme is proposed aiming to study the possible influence of entanglement on the necessity for the inclusion of such spin-orbit characteristics, under circumstances wherein the existence of entanglement and spin-orbit interaction is simultaneously detectable. The attainable results are further numerically simulated highlighting specific patterns corresponding to various possibilities. Such studies if extended can provide unforeseen mechanistic insight into analogous reactions, too, from the lens of quantum information.