Related papers: The Moving Born-Oppenheimer Approximation
In this paper, we consider the time-dependent Born-Oppenheimer approximation (BOA) of a classical quantum molecule involving a possibly large number of nuclei and electrons, described by a Schr\"odinger equation. In the spirit of Born and…
Based on the quantum trajectory approach, we extend the Born-Oppenheimer (BO) approximation from closed quantum system to open quantum system, where the open quantum system is described by a master equation in Lindblad form. The BO…
We generalize the standard Born-Oppenheimer approximation to the case of open quantum systems. We define the zeroth order Born-Oppenheimer approximation of an open quantum system as the regime in which its effective Hamiltonian can be…
Within the nuclear-electronic orbital (NEO) framework, the real-time NEO time-dependent density functional theory (RT-NEO-TDDFT) approach enables the simulation of coupled electronic-nuclear dynamics. In this approach, the electrons and…
It is known that, within the Born-Oppenheimer approximation, the slow modes of the nuclear motion are altered by three effects that emerge from integrating out the fast modes of the electronic motion. The first is an effective scalar…
A generalized approach of the Born-Oppenheimer approximation is developed to analytically deal with the influence exercised by the spatial motion of atom's mass-center on a two-level atom in an optical ring cavity with a quantized…
Born-Oppenheimer dynamics is shown to provide an accurate approximation of time-independent Schr\"odinger observables for a molecular system with an electron spectral gap, in the limit of large ratio of nuclei and electron masses, without…
Shortcuts to adiabaticity (STA) provide control protocols to guide the dynamics of a quantum system through an adiabatic reference trajectory in an arbitrary prescheduled time. Designing STA proves challenging in complex quantum systems…
Quantum dynamics of the Bose-Hubbard Model is investigated through a semiclassical hamiltonian picture provided by the Time-Dependent Variational Principle method. The system is studied within a factorized slow/fast dynamics. The…
It has long been known that quantum particles moving in a periodic lattice and subject to a constant force field undergo an oscillatory motion that is referred to as Bloch Oscillations (BOs). However, it is also known that, under quite…
With the continuous growth of processing power for scientific computing, first principles Born-Oppenheimer molecular dynamics (MD) simulations are becoming increasingly popular for the study of a wide range of problems in materials science,…
This article, as the first of three, aims at establishing the (time-dependent) Born-Oppenheimer approximation, in the sense of space adiabatic perturbation theory, for quantum systems constructed by techniques of the loop quantum gravity…
In Born-Oppenheimer molecular dynamics (BOMD) simulations based on density functional theory (DFT), the potential energy and the interatomic forces are calculated from an electronic ground state density that is determined by an iterative…
We examine a 2DOF Hamiltonian system, which arises in study of first-order mean motion resonance in spatial circular restricted three-body problem "star-planet-asteroid", and point out some mechanisms of chaos generation. Phase variables of…
Describing the dynamics of nuclei in molecules requires a potential energy surface, which is traditionally provided by the Born-Oppenheimer or adiabatic approximation. However, we also need to assign masses to the nuclei. There, the…
We study the quantum foundations of a theory of large amplitude collective motion for a Hamiltonian expressed in terms of canonical variables. In previous work the separation into slow and fast (collective and non-collective) variables was…
The goal of the present account is to review our efforts to obtain and apply a ``collective'' Hamiltonian for a few, approximately decoupled, adiabatic degrees of freedom, starting from a Hamiltonian system with more or many more degrees of…
Due to the exponential increase of the numerical effort with the number of degrees of freedom, moving basis functions have a long history in quantum dynamics. In addition, spawning of new basis functions is routinely applied. Here we…
We analyze the quantum states of two atoms in a combined harmonic oscillator and periodic lattice trap in one spatial dimension. In the case of tight-binding and only nearest neighbor tunneling, the equations of motion are conveniently…
The quantum dynamics of a subset of interacting bosons in a subspace of fixed particle number is described in terms of symmetrized many-particle states. A suitable partial trace operation over the von Neumann equation of an $N$-particle…