Related papers: Quantum Defect Theory for Cold Chemistry with Prod…
We perform quantum Monte Carlo (QMC) calculations to determine minimum energy pathways of simple chemical reactions, and compare the computed geometries and reaction barriers with those obtained with density functional theory (DFT) and…
Mixed quantum/classical theory (MQCT) for the treatment of rotationally inelastic transitions during collisions of two identical molecules, described either as indistinguishable or distinguishable partners, is reviewed. The treatment of two…
A novel parallel hybrid quantum-classical algorithm for the solution of the quantum-chemical ground-state energy problem on gate-based quantum computers is presented. This approach is based on the reduced density-matrix functional theory…
For triatomic chemical reactions under single-collision conditions, we propose a new quasi-classical trajectory (QCT) approach to rotational-state distributions of particular interest in the quantum regime where only a few rotational states…
We propose a novel quasiparticle interpretation of the equation of state of deconfined QCD at finite temperature. Using appropriate thermal masses, we introduce a phenomenological parametrization of the onset of confinement in the vicinity…
The quasi-chemical organization of the potential distribution theorem -- molecular quasi-chemical theory (QCT) -- enables practical calculations and also provides a conceptual framework for molecular hydration phenomena. QCT can be viewed…
We study atom-ion scattering in the ultracold regime. To this aim, an analytical model based on the multichannel quantum defect formalism is developed and compared to close-coupled numerical calculations. We investigate the occurrence of…
With the rapid development of artificial intelligence and autonomous driving technology, the demand for semiconductors is projected to rise substantially. However, the massive expansion of semiconductor manufacturing and the development of…
When confined to small regions quantum systems exhibit electronic and structural properties different from their free space behavior. These properties are of interest, for example, for molecular insertion, hydrogen storage and the…
Ab initio methods based on the second-order and higher connected moments, or cumulants, of a reference function have seen limited use in the determination of correlation energies of chemical systems throughout the years. Moment-based…
We propose a new quantum mechanical method to evaluate complete and incomplete fusion in collisions of weakly bound nuclei. The method is applied to the $^{7}{\rm Li}+^{209}{\rm Bi}$ system and the results are compared to experimental data.…
Reaction-diffusion processes play an important role in a variety of physical, chemical, and biological systems. Conventionally, the kinetics of these processes are described by the law of mass action. However, there are various cases where…
A first principles study of the dynamics of $^6$Li($^{2}$S) + $^6$Li$^{174}$Yb($^2\Sigma^+$)$ \to ^6$Li$_2(^1\Sigma^+$) + $^{174}$Yb($^1$S) reaction is presented at cold and ultracold temperatures. The computations involve determination and…
One of the overarching goals of nuclear physics is to rigorously compute properties of hadronic systems directly from the fundamental theory of strong interactions, Quantum Chromodynamics (QCD). In particular, the hope is to perform…
High energy heavy-ion collisions in laboratory produce a form of matter that can test Quantum Chromodynamics (QCD), the theory of strong interactions, at high temperatures. One of the exciting possibilities is the existence of…
The theory of strong interactions, quantum chromodynamics (QCD), is quite successful in the prediction and description of main features of multiparticle production processes at high energies. The general perturbative QCD approach to these…
This paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling of solvent effect into quantum mechanical (QM) calculations…
The calcium monofluoride (CaF) molecule has emerged as a promising candidate for precision measurements, quantum simulation, and ultracold chemistry experiments. Inelastic and reactive collisions of laser cooled CaF molecules in optical…
Dissociative recombination of N$_2$H$^+$ is explored in a two-step theoretical study. In a first step, a diatomic (1D) rough model with frozen NN bond and frozen angles is adopted, in the framework of the multichannel quantum defect theory…
Quantum-matter theory (QMT), based on the Schr\"odinger or Dirac equations, is firmly established for both intra- and intermolecular interactions. However, there are two key issues with QMT. First, its applicability to large molecular…