相关论文: Energy, Momentum and Angular Momentum Transfer Bet…
It was recently shown [Phys. Rev. Lett. 105, 123002 (2010)] that the complete wavefunction for a system of electrons and nuclei evolving in a time-dependent external potential can be exactly factorized into an electronic wavefunction and a…
The Exact Factorization (EF) theory aims at the separation of the nuclear and electronic degrees of freedom in the many-body (MB) quantum mechanical problem. Being formally equivalent to the solution of the MB Schr\"{o}dinger equation, EF…
The ground state energy of a system of electrons and nuclei is proven to be a variational functional of the conditional electronic density $n_R(\mathbf{r})$, the nuclear wavefunction $\chi(R)$ and an induced vector potential $A_{\mu}(R)$…
It was recently shown that the exact factorization of the electron-nuclear wavefunction allows the construction of a Schr\"odinger equation for the electronic system, in which the potential contains exactly the effect of coupling to the…
For a molecule, the two-center interference and the molecular scattering phase of the electron are important for almost all the processes that may occur in a laser field. In this study, we investigate their effects in the transfer of linear…
We describe the effective Lorentz forces on the ions of a generic insulating system in an magnetic field, in the context of Born-Oppenheimer ab-initio molecular dynamics. The force on each ion includes an important contribution of…
The essence of atomic structure theory, quantum chemistry, and computational materials science is solving the multi-electron stationary Schr\"odinger equation. The Quantum Monte Carlo-based neural network wave function method has surpassed…
Known force terms arising in the Ehrenfest dynamics of quantum electrons and classical nuclei, due to a moving basis set for the former, can be understood in terms of the curvature of the manifold hosting the quantum states of the…
Electronic coherences are key to understanding and controlling photo-induced molecular transformations. We identify a crucial quantum-mechanical feature of electron-nuclear correlation, the projected nuclear quantum momenta, essential to…
Backward elastic electron scattering from odd-A nuclear targets is characterized by magnetic form factors containing precise information on the nuclear structure. We study the sensitivity of the magnetic form factors to structural effects…
It was recently shown that the exact potential driving the electron's dynamics in enhanced ionization of H$_2^+$ can have large contributions arising from dynamical electron-nuclear correlation, going beyond what any electrostatics-based…
Within the Sommerfeld atomic model the quantization of magnetic flux through the electronic orbits is investigated together with its dependency on additional sources of magnetic fields. These sources alter the magnetic flux through the…
In this work, it is shown that the energy and momentum of electromagnetic fields created by a classical charge, whose velocity varies with time, do not form four-vector. A possible explanation for this result is that the calculation of…
The two-dimensional electron-nuclear Schr\"odinger equation using soft-core Coulomb potentials has been a cornerstone for modeling and predicting the behavior of one-active-electron diatomic molecules, particularly for processes where both…
Conventional theoretical and computational approaches to fully coupled quantum molecular dynamics, i.e. when both the electrons and nuclei are treated as quantum-mechanical particles, are impractical for all but the smallest chemical…
The molecular Schr\"odinger equation is rewritten in terms of non-unitary equations of motion for the nuclei (or electrons) that depend parametrically on the configuration of an ensemble of generally defined electronic (or nuclear)…
We develop a novel approach to the coupled motion of electrons and ions that focuses on the dynamics of the electronic subsystem. Usually the description of electron dynamics involves an electronic Schr\"odinger equation where the nuclear…
This paper develops a general method to construct Ehrenfest-like relations for Lagrangian field theories when an external, coordinate-dependent scalar potential is applied. To do so, we derive continuity equations in which the spatial and…
The dynamics of an electronic system interacting with an electromagnetic field is investigated within mixed quantum-classical theory. Beyond the classical path approximation (where we ignore all feedback from the electronic system on the…
Realistic NN interactions and many-body approaches have been used to calculate ground-state properties of nuclei with A=3, 4, 12, 16, 40, with particular emphasis on various kinds of momentum distributions. It is shown that at proper values…