Related papers: Practical Phase-Space Electronic Hamiltonians for …
The classical Kramers-Henneberger transformation connects, via a series of unitary transformations, the dynamics of a quantum particle of mass $m$ located in a trap at position $\alpha(t)$, with the dynamics of a charge $e$ moving in an…
The conventional toy-model constructions of phase diagrams often use various versions of the standard Hermitian Bose-Hubbard Hamiltonians $H$. These studies were recently extended to cover several non-Hermitian PT-symmetric versions of the…
In this study we consider the Hamiltonian approach for the construction of a map for a system with nonlinear resonant interaction, including phase trapping and phase bunching effects. We derive basic equations for a single resonant…
The dynamical phase-space of axisymmetric Canham-Helfrich (CH) cells is constructed from a Hamiltonian field recapitulating membrane curvature-elasticity and systemic restrictions. Guiding principles are reparametrization to convert a…
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…
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…
Recently the phase space structures governing reaction dynamics in Hamiltonian systems have been identified and algorithms for their explicit construction have been developed. These phase space structures are induced by saddle type…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
Hamiltonian models based on a localized basis set are widely used in condensed matter physics, as, for example, for the calculation of electronic structures or transport properties. The presence of a weak and homogeneous magnetic field can…
Spatially-structured laser beams, eventually carrying orbital angular momentum, affect electronic transitions of atoms and their motional states in a complex way. We present a general framework, based on the spherical tensor decomposition…
This paper concerns the representation of angular momentum operators in the Born-Oppenheimer theory of polyatomic molecules and the various forms of the associated conservation laws. Topics addressed include the question of whether these…
Recent advances in laser technology enable to follow electronic motion at its natural time-scale with ultrafast pulses, leading the way towards atto- and femtosecond spectroscopic experiments of unprecedented resolution. Understanding of…
A Hamiltonian based approach using spatially localized projection operators is introduced to give precise meaning to the chemically intuitive idea of the electronic energy on a quantum subsystem. This definition facilitates the study of…
We study a system of electrons moving on a noncommutative plane in the presence of an external magnetic field which is perpendicular to this plane. For generality we assume that the coordinates and the momenta are both noncommutative. We…
The use of Bohmian mechanics as a practical tool for modeling non-relativistic quantum phenomena of matter provides clear evidence of its success, not only as a way to interpret the foundations of quantum mechanics, but also as a…
Extended Lagrangian Born-Oppenheimer molecular dynamics [Phys. Rev. Lett., ${\bf 100}$, 123004 (2008)] is formulated for general Hohenberg-Kohn density functional theory and compared to the extended Lagrangian framework of first principles…
A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational energy loss and angular distributions…
We analyze the dynamical equations obeyed by a classical system with position-dependent mass. It is shown that there is a non-conservative force quadratic in the velocity associated to the variable mass. We construct the Lagrangian and the…
Transition-metal-oxide (TMO) heterostructures are promising candidates for building photon-harvesting devices which can exploit optimal quantum transport of charge excitations generated by light absorption. Here we address the explicit role…
Conduction electrons in metallic nano-objects ($\rm 1\,nm = 10^{-9}\, m$) behave as mobile negative charges confined by a fixed positively-charged background, the atomic ions. In many respects, this electron gas displays typical plasma…