Related papers: Practical Phase-Space Electronic Hamiltonians for …
We have studied the extended Hubbard model with pair hopping in the atomic limit for arbitrary electron density and chemical potential and focus on paramagnetic effects of the external magnetic field. The Hamiltonian considered consists of…
We demonstrate that, for systems with spin-orbit coupling and an odd number of electrons, the standard fewest switches surface hopping (FSSH) algorithm does not conserve the total linear or angular momentum. This lack of conservation arises…
We develop a computational method to learn a molecular Hamiltonian matrix from matrix-valued time series of the electron density. As we demonstrate for three small molecules, the resulting Hamiltonians can be used for electron density…
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…
We consider the motion of a point particle in a stationary spacetime under the influence of a scalar, electromagnetic or gravitational self-force. We show that the conservative piece of the first-order self-force gives rise to Hamiltonian…
The Born-Oppenheimer (BO) approximation is less accurate in the presence of a strong magnetic field than in the absence of a field. This is due to the complicated and unpredictable response of electronic structure to the field, especially…
y formally diagonalizing with accuracy $\hbar$ the Hamiltonian of electrons in a crystal subject to electromagnetic perturbations, we resolve the debate on the Hamiltonian nature of semiclassical equations of motion with Berry-phase…
Starting with Maxwell's equations and defining normal variables in the Fourier space, we write the equations of temporal evolution of the electromagnetic field with sources in the Hamiltonian and Lagrangian forms, making explicit all…
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)…
An alternative method is introduced to solve a simple two-dimensional models describing vibrational excitation and dissociation processes during the electron-molecule collisions. The model works with one electronic and one nuclear degree of…
The goal of this contribution is to introduce the Hamiltonian formalism of theoretical mechanics for analysing motion in generic linear and non-linear dynamical systems, including particle accelerators. This framework allows the derivation…
Gyrokinetic field theory is addressed in the context of a general Hamiltonian. The background magnetic geometry is static and axisymmetric, and all dependence of the Lagrangian upon dynamical variables is in the Hamiltonian or in free field…
Relativistic, quantum electrodynamics, as well as non-adiabatic corrections and couplings, are computed for the b $^3\Pi_\mathrm{g}$ and c $^3\Sigma_\mathrm{g}^+$ electronic states of the helium dimer. The underlying Born-Oppenheimer…
Learning the structure of the entanglement Hamiltonian (EH) is central to characterizing quantum many-body states in analog quantum simulation. We describe a protocol where spatial deformations of the many-body Hamiltonian, physically…
Numerically "exact" methods addressing the dynamics of coupled electron--phonon systems have been intensively developed. Nevertheless, the corresponding results for the electron mobility $\mu_\mathrm{dc}$ are scarce, even for the…
We consider the Pauli-Fierz Hamiltonian with dynamical nuclei and investigate the transitions between the resonant electronic energy levels under the assumption that there are no free photons in the beginning. Coupling the limits of small…
Stoquastic Hamiltonians are characterized by the property that their off-diagonal matrix elements in the standard product basis are real and non-positive. Many interesting quantum models fall into this class including the Transverse field…
We discuss spectral and resonance properties of a Hamiltonian describing motion of an electron moving on a "hybrid surface" consisting on a halfline attached by its endpoints to a plane under influence of a constant magnetic field which…
We present a universal expression for the electronic friction as felt by a set of classical nuclear degrees of freedom (DoF's) coupled to a manifold of quantum electronic DoF's; no assumptions are made regarding the nature of the electronic…
Approximation methods for calculating individual particle/ field motions in spacetime at the quantum level of accuracy (a key feature of the Bohm Picture of Quantum Mechanics (BP)), are studied. Modern textbook presentations of Quantum…