Related papers: Computational error estimates for Born-Oppenheimer…
The accurate quantum chemical calculation of excited states is a challenging task, often requiring computationally demanding methods. When entire ground and excited potential energy surfaces (PESs) are desired, e.g., to predict the…
We construct an event-based computer simulation model of the Einstein-Podolsky-Rosen-Bohm experiments with photons. The algorithm is a one-to-one copy of the data gathering and analysis procedures used in real laboratory experiments. We…
With the continuous growth of processing power for scientific computing, first principles Born-Oppenheimer molecular dynamics (MD) simulations are becoming increasingly popular for the study of a wide range of problems in materials science,…
The standard Born Oppenheimer theory does not give an accurate description of the wave function near points of level crossing. We give such a description near an isotropic conic crossing, for energies close to the crossing energy. This…
Newtonian and Schrodinger dynamics can be formulated in a physically meaningful way within the same Hilbert space framework. This fact was recently used to discover an unexpected relation between classical and quantum motions that goes…
Assuming that a threshold Ornstein-Uhlenbeck process is observed at discrete time instants, we propose generalized moment estimators to estimate the parameters. Our theoretical basis is the celebrated ergodic theorem. To use this theorem we…
We consider many-body quantum systems that exhibit quantum chaos, in the sense that the observables of interest act on energy eigenstates like banded random matrices. We study the time-dependent expectation values of these observables,…
In this paper we study the semiclassical limit of the Schr\"odinger equation. Under mild regularity assumptions on the potential $U$ which include Born-Oppenheimer potential energy surfaces in molecular dynamics, we establish asymptotic…
The electronic Schr\"odinger equation describes the motion of $N$ electrons under Coulomb interaction forces in a field of clamped nuclei. It is proved that its solutions for eigenvalues below the essential spectrum lie in the spectral…
We present an efficient quantum algorithm for beyond-Born-Oppenheimer molecular energy computations. Our approach combines the quantum full configuration interaction method with the nuclear orbital plus molecular orbital (NOMO) method. We…
We introduce the instantaneous eigenstate method to study the evolution of quantum states in media with arbitrary time-varying permittivity and permeability. This method leverages the Heisenberg equation to bypass the Schr\"odinger…
We demonstrate the breakdown of molecular-frame dynamics induced by the uncoupling of molecular rotation from electronic motion in molecular Rydberg states. We observe this non-Born-Oppenheimer regime in the time domain through…
The experimental observables for the elastic reaction induced by protons on electrons are calculated in the Born approximation. Model independent expressions are derived for the differential cross section and polarization observables.…
This Perspective describes current computational efforts in the field of simulating photodynamics of transition metal complexes. We present the typical workflows and feature the strengths and limitations of the different contemporary…
The spontaneous decay of an excited atom by photon emission is one of the most common and elementary physical process present in nature and in laboratories. The decay is random in time with constant probability density, as it can be…
We leverage the power of neural quantum states to describe the ground state wave function of solid and liquid atomic hydrogen, including both electronic and protonic degrees of freedom. For static protons, the resulting Born-Oppenheimer…
The potential scattering of electrons carrying non--zero quanta of the orbital angular momentum (OAM) is studied in a framework of the generalized Born approximation, developed in our recent paper by Karlovets \textit{et al.}, Phys. Rev. A.…
We use functional, Fr\'echet, derivatives to quantify how thermodynamic outputs of a molecular dynamics (MD) simulation depend on the potential used to compute atomic interactions. Our approach quantifies the sensitivity of the quantities…
A gas of atoms some of which are in excited electronic state is under consideration. Since the lifetime of an excited state is to great extent larger than the time required for establishing the equilibrium over translational degrees of…
The position and momentum space information entropies, of the ground state of the P\"oschl-Teller potential, are exactly evaluated and are found to satisfy the bound, obtained by Beckner, Bialynicki-Birula and Mycielski. These entropies for…