Related papers: How accurate is molecular dynamics?
We study a general problem of the translational/rotational/vibrational/electronic dynamics of a diatomic molecule exposed to an interaction with an arbitrary external electromagnetic field. The theory developed in this paper is relevant to…
This paper posits the existence of, and finds a candidate for, a variable change that allows quantum mechanics to be interpreted as quantum geometry. The Bohr model of the Hydrogen atom is thought of in terms of an indeterministic electron…
Non-Markovian open quantum systems represent the most general dynamics when the quantum system is coupled with a bath environment. The quantum dynamics arising from many important applications are non-Markovian. Although for special cases,…
The Born-Oppenheimer approximation leads to the counterintuitive result of a vanishing electronic flux density upon vibrational dynamics in the electronic ground state. To circumvent this long known issue, we propose using pairwise…
Based on the mean-field approximation and the phase space analysis, we study the dynamics of an atom-molecule conversion system subject to particle loss. Starting from the many-body dynamics described by a master equation, an effective…
The semiclassically scaled time-dependent multi-particle Schr\"odinger equation describes, inter alia, quantum dynamics of nuclei in a molecule. It poses the combined computational challenges of high oscillations and high dimensions. This…
An alternative equilibrium stochastic dynamics for a Brownian particle in inhomogeneous space is derived. Such a dynamics can model the motion of a complex molecule in its conformation space when in equilibrium with a uniform heat bath. The…
In this work, we refine the Bohr model of the hydrogen atom by describing the motion of the electron through a single real-valued stochastic process, effectively realizing Brownian motion under the Born rule. Our approach derives the…
The reduced dynamics of a quantum system interacting with a linear heat bath finds an exact representation in terms of a stochastic Schr{\"o}dinger equation. All memory effects of the reservoir are transformed into noise correlations and…
Absorbing boundaries are frequently employed in real-time propagation of the Schr\"odinger equation to remove spurious reflections and efficiently emulate outgoing boundary conditions. These conditions are a fundamental ingredient for an…
Spectral mode representations play an essential role in various areas of physics, from quantum mechanics to fluid turbulence, but they are not yet extensively used to characterize and describe the behavioral dynamics of living systems.…
An approach to correlated dynamics of quantum nuclei and electrons both in dynamical interaction with external environments is presented. This stochastic quantum molecular dynamics rests on a theorem that establishes a one-to-one…
The method of many-body Green's functions is developed for arbitrary systems of electrons and nuclei starting from the full (beyond Born-Oppenheimer) Hamiltonian of Coulomb interactions and kinetic energies. The theory presented here…
Inspired by one--dimensional light--particle systems, the dynamics of a non-Hamiltonian system with long--range forces is investigated. While the molecular dynamics does not reach an equilibrium state, it may be approximated in the…
Consider an open quantum system with (discrete-time) Markovian dynamics. Our task is to store information in the system in such a way that it can be retrieved perfectly, even after the system is left to evolve for an arbitrarily long time.…
We demonstrate that the molecular Berry phase and the corresponding non-analyticity in the electronic Born-Oppenheimer wavefunction is, in general, not a true topological feature of the exact solution of the full electron-nuclear…
This article discusses applications of Bayesian machine learning for quantum molecular dynamics. One particular formulation of quantum dynamics advocated here is in the form of a machine learning simulator of the Schr\"{o}dinger equation.…
It is shown that Schrodinger's equation and Born's rule are sufficient to ensure that the states of macroscopic collective coordinate subsystems are microscopically localized in phase space and that the localized state follows the classical…
There has been recent interest in the relaxational modes of small-scale fully connected systems of aligning self-propelled particles (Spera et al., Phys. Rev. Lett. {\bf 132}: 078301 (2024)). We revisit the classical connection between…
By using a neural network that takes momentum distributions of photoelectrons produced in strong-field ionization as input, we retrieve the time-dependent bond length of a dissociating one-dimensional H$_{2}^{+}$ molecule. The photoelectron…