Related papers: Computational error estimates for Born-Oppenheimer…
Quantum observables can be identified with vector fields on the sphere of normalized states. The resulting vector representation is used in the paper to undertake a simultaneous treatment of macroscopic and microscopic bodies in quantum…
Photophysical and photochemical processes are ruled by the interplay between transient vibrational and electronic degrees of freedom, which are ultimately determined by the multidimensional potential energy surfaces (PESs). Differences…
The static and dynamic electric multipolar polarizabilities and second hyperpolarizabilities of the H$_2^+$, D$_2^+$, and HD$^+$ molecular ions in the ground and first excited states are calculated nonrelativistically using explicitly…
We develop a formalism to accurately account for the renormalization of electronic structure due to quantum and thermal nuclear motions within the Born-Oppenheimer approximation. We focus on the fundamental energy gap obtained from…
We present a theoretical study of the inelastic scattering of vortex electrons by a hydrogen atom. In our study, special emphasis is placed on the effects of the Coulomb interaction between a projectile electron and a target atom. To…
We use the monodromy method to compute expectation values of an arbitrary number of light operators in finitely excited ("heavy") eigenstates of holographic 2D CFT. For eigenstates with scaling dimensions above the BTZ threshold, these…
Coherent time evolution of highly excited Rydberg states in Rb (98 < n < 150) under pulsed electric field in high slew-rate regime was investigated with the field ionization detection. The electric field necessary to ionize the Rydberg…
New cross sections for the rotational excitation of H$_3^+$ by electrons are calculated {\it ab initio} at low impact energies. The validity of the adiabatic-nuclei-rotation (ANR) approximation, combined with $R$-matrix wavefunctions, is…
Propagation of error is a widely used estimation tool in experiments, where the estimation precision of the parameter depends on the fluctuation of the physical observable. Thus which observable is chosen will greatly affect the estimation…
Certification and quantification of correlations for multipartite states of quantum systems appear to be a central task in quantum information theory. We give here a unitary quantum-mechanical perspective of both entanglement and…
Aims: To calculate transition rates from ground and excited states in neutral oxygen atoms due to electron collisions for non-LTE modelling of oxygen in late-type stellar atmospheres, thus enabling reliable interpretation of oxygen lines in…
Differential cross sections for electron collisions with the O$_2$ molecule in its ground ${X}^{3}\Sigma_g^-$ state, as well as excited ${a}^{1}\Delta_g$ and ${b}^{1}\Sigma_g^+$ states are calculated. As previously, the fixed-bond R-matrix…
We develop a mixed quantum-classical framework, dubbed the Moving Born-Oppenheimer Approximation (MBOA), to describe the dynamics of slow degrees of freedom (DOFs) coupled to fast ones. As in the Born-Oppenheimer Approximation (BOA), the…
Measurements of elastic and inelastic cotunneling currents are presented on a two-terminal Aharonov--Bohm interferometer with a Coulomb blockaded quantum dot embedded in each arm. Coherent current contributions, even in magnetic field, are…
Far out-of-equilibrium many-body quantum dynamics in isolated systems necessarily generate interferences beyond an Ehrenfest time scale, where quantum and classical expectation values diverge. Of great recent interest is the role these…
Non-adiabatic molecular phenomena, arising from the breakdown of the Born-Oppenheimer approximation, govern the fate of virtually all photo-physical and photochemical processes and limit the quantum efficiency of molecules and other…
In quantum chemistry, obtaining a system's mean-field solution and incorporating electron correlation in a post Hartree-Fock (HF) manner comprise one of the standard protocols for ground-state calculations. In principle, this scheme can…
We examine the fundamental aspects of statistical mechanics, dividing the problem into a discussion purely about probability, which we analyse from a Bayesian standpoint. We argue that the existence of a unique maximising probability…
We investigate the correlations between different bipartitions of an exactly solvable one-dimensional many-body Moshinsky model consisting of Nn "nuclei" and Ne "electrons". We study the dependence of entanglement on the inter-particle…
State selective protocols, like entanglement purification, lead to an essentially non-linear quantum evolution, unusual in naturally occurring quantum processes. Sensitivity to initial states in quantum systems, stemming from such…