Related papers: Non-adiabatic quantum dynamics without potential e…
Beyond the adiabatic regime, our understanding of quantum dynamics in coupled systems remains limited, and the choice of representation continues to obscure physical interpretation and simulation accuracy. Here we propose a natural and…
A theory of electronic friction is developed using the exact factorization of the electron-nuclear wavefunction. No assumption is made regarding the electronic bath, which can be made of independent or interacting electrons, and the nuclei…
We discuss nuclear dynamics at molecule-metal interfaces including non-equilibrium molecular junctions. Starting from the many-body states (pseudoparticle) formulation of the molecule-metal system in the molecular vibronic basis, we…
Simulations of energy loss and hadronization are essential for understanding a range of phenomena in non-equilibrium strongly-interacting matter. We establish a framework for performing such simulations on a quantum computer and apply it to…
An approach to correlated dynamics of quantum nuclei and electrons both in dynamical interaction with external environments is presented. This stochastic quantum molecular dynamics rests on a theorem that establishes a one-to-one…
Reliable trajectory-based nonadiabatic quantum dynamics methods at the atomic level are critical for understanding many important processes in real systems. The paper reports latest progress of nonadiabatic field (NaF), a conceptually novel…
Quantum hydrodynamic theory (QHT) can describe some of the characteristic features of quantum electron dynamics that appear in metallic nanostructures, such as spatial nonlocality, electron spill-out, and quantum tunneling. Furthermore,…
Non-adiabatic molecular phenomena, arising from the breakdown of the Born-Oppenheimer approximation, govern the fate of virtually all photo-physical and photochemical processes and limit the quantum efficiency of molecules and other…
A formulation of quantum electrodynamics is given that applies to atoms in a strong laser field by perturbation theory in a non-relativistic regime. Dipole approximation is assumed. The dual Dyson series, here discussed by referring it to…
In this Colloquium, the wavefunction-based Multiconfigurational Time-Dependent Hartree approaches to the dynamics of indistinguishable particles (MCTDH-F for Fermions and MCTDH-B for Bosons) are reviewed. MCTDH-B and MCTDH-F or, together,…
We derive a novel lattice Hamiltonian, the \emph{Molecular Hubbard Hamiltonian} (MHH), which describes the essential many body physics of closed-shell ultracold heteronuclear molecules in their absolute ground state in a…
We derive and implement analytic nuclear gradients and derivative couplings for a constrained Complete Active Space Self-Consistent Field with a small active space designed to model electron or hole transfer. Using a Lagrangian formalism,…
On the basis of the concept of the growing role of nonadiabatic effects of the non-conservation of the quantum number $K,$ a theory has been developed of the phenomenon which has been given the name of backbending. Above the transition…
Streaking of photoelectrons has long been used for the temporal characterization of attosecond extreme ultraviolet pulses. When the time-resolved photoelectrons originate from a coherent superposition of electronic states, they carry an…
The development of high-performance electron sources requires theoretical frameworks that accurately link the microscopic electronic properties of cathode materials to their macroscopic photoemission observables. Here, we present a…
Energy transfer during molecular collisions on metal surfaces plays a pivotal role in a host of critical interfacial processes. Despite significant efforts, our understanding of relevant energy transfer mechanisms, even in an…
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…
We develop and experimentally demonstrate a methodology for a full molecular frame quantum tomography (MFQT) of dynamical polyatomic systems. We exemplify this approach through the complete characterization of an electronically…
The quantum stochastic Schroedinger equation or Hudson-Parthasareathy (HP) equation is a powerful tool to construct unitary dilations of quantum dynamical semigroups and to develop the theory of measurements in continuous time via the…
With recent developments in simulating nonadiabatic systems to high accuracy, it has become possible to determine how much energy is attributed to nuclear quantum effects beyond zero-point energy. In this work we calculate the…