Related papers: Correlated Electron-Nuclear Dynamics with Conditio…
This report presents a new approach for treating the coupling of electrons and nuclei in quantum mechanical calculations for molecules and condensed matter. It includes the standard "Born-Oppenheimer approximation" as a special case but…
It was recently shown [G. Albareda, et al., Phys. Rev. Lett. 113, 083003 (2014)] that within the conditional decomposition approach to the coupled electron-nuclear dynamics, the electron-nuclear wave function can be exactly decomposed into…
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…
The Schr\"odinger theory of electrons in an external electromagnetic field can be described from the perspective of the individual electron via the `Quantal Newtonian' laws (or differential virial theorems). These laws are in terms of…
The trajectory of motion of a scattering electron in the Coulomb potential from the wave function of the Schroedinger equation is presented in two ways, spherical polar coordinates and Temple coordinates, and is compared with each other and…
We propose mixed quantum-classical equations of motion that unify electronic coherence and phase evolution simultaneously within the exact factorization framework. Our derivation shows that incorporating the second-order electron-nuclear…
The exact time-dependent potential energy surface driving the nuclear dynamics was recently shown to be a useful tool to understand and interpret the coupling of nuclei, electrons, and photons, in cavity settings. Here we provide a detailed…
Irrotational ow of a spherical thin liquid layer surrounding a rigid core is described using the defocusing nonlinear Schrodinger equation. Accordingly, azimuthal moving nonlinear waves are modeled by periodic dark solitons expressed by…
A benchmark-quality potential energy curve is reported for the H$_3$ system in collinear nuclear configurations. The electronic Schr\"odinger equation is solved using explicitly correlated Gaussian (ECG) basis functions using an optimized…
Trajectory-based mixed quantum-classical approaches to coupled electron-nuclear dynamics suffer from well-studied problems such as the lack of (or incorrect account for) decoherence in the trajectory surface hopping method and the inability…
The introduction of nonlinearities in the Schr\"odinger equation has been considered in the literature as an effective manner to describe the action of external environments or mean fields. Here, in particular, we explore the nonlinear…
The direct solution of the many-particle Schr\"odinger equation is computationally inaccessible for more than very few electrons. In order to surpass this limitation, one of the authors [X. Oriols, Phys. Rev. Lett. 2007, 98 (066803)] has…
The Schr\"odinger equation is universally accepted due to its excellent predictions aligning with observed results within its defined conditions. Nevertheless, it does not seem to possess the simplicity of fundamental laws, such as Newton's…
We show that a nonlinear Schr\"odinger wave equation can reproduce all the features of linear quantum mechanics. This nonlinear wave equation is obtained by exploring, in a uniform language, the transition from fully classical theory…
The Born-Oppenheimer electronic wavefunction $\Phi_R^{BO}(r)$ picks up a topological phase factor $\pm 1$, a special case of Berry phase, when it is transported around a conical intersection of two adiabatic potential energy surfaces in…
Electromagnetic phenomena can be described by Maxwell equations written for the vectors of electric and magnetic field. Equivalently, electrodynamics can be reformulated in terms of an electromagnetic vector potential. We demonstrate that…
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…
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…
In the book the mathematical methods of nuclear cross sections and phases of elastic scattering, energy and characteristics of bound states in two- and three-particle nuclear systems, when the potentials of interaction contain not only…
In this paper, the classical Schr\"odinger equation, which allows the study of classical dynamics in terms of wave functions, is analyzed theoretically and numerically. First, departing from classical (Newtonian) mechanics, and assuming an…