Related papers: Regularized Born-Oppenheimer molecular dynamics
While Born-Oppenheimer molecular dynamics (BOMD) has been widely studied by resorting to powerful methods in mathematical analysis, this paper presents a geometric formulation in terms of Hamilton's variational principle and…
We extend the adiabatic regularization method by introducing an arbitrary mass scale $\mu$ in the construction of the subtraction terms. This allows us to obtain, in a very robust way, the running of the coupling constants by demanding…
Topology and nonlinearity are deeply connected. However, whether topological effects can arise solely from the structure of nonlinear interaction terms, and the nature of the resulting topological phases, remain to large extent open…
Although the quantum classical Liouville equation (QCLE) arises by cutting off the exact equation of motion for a coupled nuclear-electronic system at order 1 (1 = $\hbar^0$ ), we show that the QCLE does include Berry's phase effects and…
Nonadiabatic transition dynamics lies at the core of many electron/hole transfer, photoactivated, and vacuum field-coupled processes. About a century after Ehrenfest proposed "Phasenraum" and the Ehrenfest theorem, we report a conceptually…
There is currently much interest in the development of improved trajectory-based methods for the simulation of nonadiabatic processes in complex systems. An important goal for such methods is the accurate calculation of the rate constant…
An approach to non-adiabatic dynamics of atoms in molecular and condensed matter systems under general non-equilibrium conditions is proposed. In this method interaction between nuclei and electrons is considered explicitly up to the second…
A convenient framework is developed to generalize Berry's investigation of the adiabatic geometrical phase for a classical relativistic charged scalar field in a curved background spacetime which is minimally coupled to electromagnetism and…
We develop a mixed quantum-classical framework, dubbed the Moving Born-Oppenheimer Approximation (MBOA), to describe the dynamics of slow degrees of freedom (DOFs) coupled to fast ones. As in the Born-Oppenheimer Approximation (BOA), the…
The numerical properties of algorithms for finding the intersection of sets depend to some extent on the regularity of the sets, but even more importantly on the regularity of the intersection. The alternating projection algorithm of von…
We propose an alternative to the usual time--independent Born--Oppenheimer approximation that is specifically designed to describe molecules with non--symmetrical hydrogen bonds. In our approach, the masses of the hydrogen nuclei are scaled…
It is determined that a many-nucleon version of the Bohr-Mottelson unified model that contains the essential observables of that model and has irreducible representations that span the Hilbert space of fully anti-symmetric states of nuclei,…
We consider a system with spin-orbit coupling and derive equations of motion which include the effects of Berry curvatures. We apply these equations to investigate the dynamics of particles with equal Rashba-Dresselhaus spin-orbit coupling…
Topological phases of matter can support fractionalized quasi-particles localized at topological defects. The current understanding of these exotic excitations, based on the celebrated bulk-defect correspondence, typically relies on crude…
We present exact black hole solutions endowed with magnetic charge coming from exponential and logarithmic nonlinear electrodynamics (NLED). Classically, we analyze the null and timelike geodesics, all of which contain both the bound and…
The interacting atom-molecule BEC (AMBEC) dynamics is investigated in the mean field ap- proach. The presence of atom-atom, atom-molecule and molecule-molecule interactions, coupled with a characteristically different interaction…
This paper shows that the positive-energy and non-renormalization theorems of traditional supersymmetry survive the addition of Lorentz violating interactions. The Lorentz-violating coupling constants in theories using the construction of…
Complexified Lienard-Wiechert potentials simplify the mathematics of Kerr-Newman particles. Here we constrain them by fiat to move along Bohmian trajectories to see if anything interesting occurs, as their equations of motion are not known.…
Properties of the rotating Kerr-Newman black hole solution allow to relate it with spinning particles. Singularity of black hole (BH) can be regularized by a metric deformation. In this case, as a consequence of the Einstein equations, a…
We apply the Born--Oppenheimer approximation to a harmonic diatomic molecule with one electron. We compare the exact and approximate results not only for the internal degrees of freedom but also for the motion of the center of mass. We…