Related papers: Exact factorization of a many-body wavefunction be…
The Exact Factorization (XF) of molecular wavefunctions can be viewed as an 'electronic wavepacket' framework for quantum dynamics. It is an appealing alternative to the conventional non-adiabatic dynamics, unfolding in the space of coupled…
It was recently shown [Phys. Rev. Lett. 105, 123002 (2010)] that the complete wavefunction for a system of electrons and nuclei evolving in a time-dependent external potential can be exactly factorized into an electronic wavefunction and a…
We present a new approach to factorize and resum the post-Newtonian (PN) waveform for generic equatorial motion to be used within effective-one-body (EOB) based waveform models. The new multipolar waveform factorization improves previous…
We present a novel nonadiabatic perturbation theory (NAPT) for correlated systems of electrons and nuclei beyond the Born-Oppenheimer (BO) approximation. The essence of the method is to exploit the smallness of the electronic-to-nuclear…
This report presents a new approach for treating the coupling of electrons and nuclei in quantum mechanical calculations for molecules and condensed matter. It includes the standard "Born-Oppenheimer approximation" as a special case but…
We study the occurrence of factorization in polarized and unpolarized observables in coincidence quasi-elastic electron scattering. Starting with the relativistic distorted wave impulse approximation, we reformulate the effective momentum…
We introduce and study the new notion of an {\em exact factorization} $\mathcal{B}=\mathcal{A}\bullet \mathcal{C}$ of a fusion category $\mathcal{B}$ into a product of two fusion subcategories $\mathcal{A},\mathcal{C}\subseteq \mathcal{B}$…
We study low-energy dynamics generated by a two-dimensional two-state Jahn-Teller Hamiltonian in the vicinity of a conical intersection using quantum wavepacket and trajectories dynamics. Recently, these dynamics were studied by comparing…
Low-lying shell model states may be approximated accurately by a sum over products of proton and neutron states. The optimal factors are determined by a variational principle and result from the solution of rather low-dimensional eigenvalue…
A new general formalism for determining the electric multipole polarizabilities of quantum (atomic and nuclear) bound systems based on the use of the transition matrix in momentum space has been developed. As distinct from the conventional…
The method of many-body Green's functions is developed for arbitrary systems of electrons and nuclei starting from the full (beyond Born-Oppenheimer) Hamiltonian of Coulomb interactions and kinetic energies. The theory presented here…
Non-adiabatic effects arising from electron-phonon interactions are often neglected within the Born-Oppenheimer (BO) approximation, which assumes that electronic states adjust instantaneously to nuclear motion. The exact factorization (EF)…
We study self-adjoint operators defined by factorizing second order differential operators in first order ones. We discuss examples where such factorizations introduce singular interactions into simple quantum mechanical models like the…
Conventional theoretical and computational approaches to fully coupled quantum molecular dynamics, i.e. when both the electrons and nuclei are treated as quantum-mechanical particles, are impractical for all but the smallest chemical…
We investigate the exact wavefunction as a single product of electronic and nuclear wavefunction for a model conical intersection system. Exact factorized spiky potentials and nodeless nuclear wavefunctions are found. The exact factorized…
We present a novel mixed quantum-classical approach to the coupled electron-nuclear dynamics based on the exact factorization of the electron-nuclear wave function, recently proposed in [A. Abedi, N. T. Maitra, and E. K. U. Gross, Phys.…
Realistic NN interactions and many-body approaches have been used to calculate ground-state properties of nuclei with A=3, 4, 12, 16, 40, with particular emphasis on various kinds of momentum distributions. It is shown that at proper values…
We present a general multi-component density functional theory in which electrons and nuclei are treated completely quantum mechanically, without the use of a Born-Oppenheimer approximation. The two fundamental quantities in terms of which…
Modeling many-body quantum systems with strong interactions is one of the core challenges of modern physics. A range of methods has been developed to approach this task, each with its own idiosyncrasies, approximations, and realm of…
Multiple electron processes occur widely in atoms, molecules, clusters, and condensed matters when they are interacting with energetic particles or intense laser fields. In this work, a unified and accurate theoretical formalism is proposed…