Related papers: Regularized Born-Oppenheimer molecular dynamics
An extension of the Hellmann-Feynman theorem to one employing dynamical parameters that vary with time according to quantum dynamics is rigorously derived, avoiding any linear response or other approximations. The resulting theorem for the…
The effect of nuclear dynamics and conical intersections on electronic coherences is investigated employing a two-state, two-mode linear vibronic coupling model. Exact quantum dynamical calculations are performed using the…
Nonadiabatic dynamics around an avoid crossing or a conical intersection play a crucial role in the photoinduced processes of most polyatomic molecules. The present work shows that the topological phase in conical intersection makes the…
We build on the concept of eigenvector continuation to develop an efficient multi-state method for the rigorous and smooth interpolation of a small training set of many-body wavefunctions through chemical space at mean-field cost. The…
In this paper we propose an ab initio method to solve quantum many-body problems of molecular dynamics where both the electronic and the nuclear degrees are represented by ensembles of trajectories and guiding waves in physical space. Both…
We discuss the usefulness of Born-Oppenheimer potential surfaces for nuclear dynamics for molecules strongly coupled to metal surfaces. A simple model demonstrating the construction of such surface for a molecular junction is discussed.
We present a time-reversible Born-Oppenheimer molecular dynamics scheme, based on self-consistent Hartree-Fock or density functional theory, where both the nuclear and the electronic degrees of freedom are propagated in time. We show how a…
Brueckner-Hartree-Fock theory allows to derive the $G$-matrix as an effective interaction between nucleons in the nuclear medium. It depends on the center of mass momentum $\bm{P}$ of the two particles and on the two relative momenta…
The fate of the molecular geometric phase in an exact dynamical framework is investigated with the help of the exact factorization of the wavefunction and a recently proposed quantum hydrodynamical description of its dynamics. An…
In order to interpret precise measurements of molecular properties the finite nuclear mass corrections to the Born-Oppenheimer approximation have to be accounted for. It is shown that they can be obtained systematically in the perturbative…
Quantum mechanical phases arising from a periodically varying Hamiltonian are considered. These phases are derived from the eigenvalues of a stationary, ``dressed'' Hamiltonian that is able to treat internal atomic or molecular structure in…
We observe a series of conical intersections in the potential energy curves governing both the collision between a Rydberg atom and a ground-state atom and the structure of Rydberg molecules. By employing the electronic energy of the…
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…
The purpose of these notes is to provide a pedagogical introduction to the concept of renormalization in atomic physics. We study quantum dynamics of a model of a nonrelativistic single electron atom coupled to the quantum radiation field…
The discrete variable local diabatic representation (LDR) provides a divergence-free framework for exact conical intersection dynamics simulation. In this work, we investigate the convergence with respect to the number of "nuclear" grid…
The choice of the electronic representation in on-the-fly quantum dynamics is crucial. The adiabatic representation is appealing since adiabatic states are readily available from quantum chemistry packages. The nuclear wavepackets are then…
Conical intersections (CI) between molecular potential energy surfaces with non-vanishing non-adiabatic couplings generally occur in any molecule consisting of at least three atoms. They play a fundamental role in describing the molecular…
The level crossing problem and associated geometric terms are neatly formulated by the second quantized formulation. This formulation exhibits a hidden local gauge symmetry related to the arbitrariness of the phase choice of the complete…
The standard Born Oppenheimer theory does not give an accurate description of the wave function near points of level crossing. We give such a description near an isotropic conic crossing, for energies close to the crossing energy. This…
Euler-Poincare equations are derived for the dynamical folding of charged molecular strands (such as DNA) modeled as flexible continuous filamentary distributions of interacting rigid charge conformations. The new feature is that the…