Related papers: Computational error estimates for Born-Oppenheimer…
For a given many-electron molecule, it is possible to define a corresponding one-electron Schr\"odinger equation, using potentials derived from simple atomic densities, whose solution predicts fairly accurate molecular orbitals for single-…
We consider the problem of computing, for a detector surface waiting for a quantum particle to arrive, the probability distribution of the time and place at which the particle gets detected, from the initial wave function of the particle in…
The calculation of molecular excited states is critically important to decipher a plethora of molecular properties. In this manuscript, we develop an equation of motion formalism on top of a bi-exponentially parametrized ground state…
State mapping between atoms and photons, and photon-photon interactions play an important role in scalable quantum information processing. We consider the interaction of a two-level atom with a quantized \textit{propagating} pulse in free…
We compute the ab-initio electron density beyond the strict Born-Oppenheimer approximation in crystalline LiH and LiD with density functional methods. By taking into account the quantum mechanical nature of the nuclei, an aspect absent in…
We present predictions for the statistical error due to finite sampling in the presence of thermal fluctuations in molecular simulation algorithms. Specifically, we establish how these errors depend on Mach number, Knudsen number, number of…
Spontaneous collapse models use non-linear stochastic modifications of the Schroedinger equation to suppress superpositions of eigenstates of the measured observable and drive the state to an eigenstate. It was recently demonstrated that…
Quantum dynamical simulations of statistical ensembles pose a significant computational challenge due to the fact that mixed states need to be represented. If the underlying dynamics is fully unitary, for example in ultrafast coherent…
Three simple $7-, (7+3)-, 10-$parametric trial functions for the ${\rm H}_3^+$ molecular ion are presented. Each of them provides subsequently the most accurate approximation for the Born-Oppenheimer ground state energy among…
We perform a calculation of quantum electrodynamics effects in excited states with $l>1$ of arbitrary two-body systems up to $\alpha^6\,\mu$ order. The obtained results are valid for hadronic atoms, as long as the strong interaction effects…
In this paper, one of the major shortcomings of the conventional numerical approaches is alleviated by introducing the probabilistic nature of molecular transitions into the framework of classical computational electrodynamics. The main aim…
I argue that the marquis characteristics of the quantum-mechanical double-slit experiment (point detection, random distribution, Born rule) can be explained using Schroedinger's equation alone, if one takes into account that, for any atom…
Stochastic Langevin molecular dynamics for nuclei is derived from the Ehrenfest Hamiltonian system (also called quantum classical molecular dynamics) in a Kac-Zwanzig setting, with the initial data for the electrons stochastically perturbed…
Ehrenfest and Car-Parrinello molecular dynamics are computational alternatives to approximate Born-Oppenheimer molecular dynamics without solving the electron eigenvalue problem at each time-step. A non-trivial issue is to choose the…
The potential of mean-field decomposition techniques in interpreting electronic transitions in molecules is explored, particularly, the usefulness of these for offering computational signatures of different classes of such excitations. When…
Excited state decay is examined within the framework of strictly Everett-like (SEL) formulations of quantum mechanics. Even though these formulations were developed for systems of particles as part of a larger system that includes a…
A "strongly" interacting, and entangling, heavy, non recoiling, external particle effects a significant change of the environment. Described locally, the corresponding entanglement event is a generalized electric Aharonov Bohm effect, that…
Whereas collisions between atoms and molecules are largely understood, collisions between two molecules have proven much harder to study. In both experiment and theory, our ability to determine quantum state-resolved bimolecular cross…
In this paper we have derived explicitly computable bounds on the error in energy norms for the fully nonlinear Poisson-Boltzmann equation. Together with the computable bounds, we have also obtained efficient error indicators which can…
The possibility of using quantum computers for electronic structure calculations has opened up a promising avenue for computational chemistry. Towards this direction, numerous algorithmic advances have been made in the last five years. The…