Related papers: Ultrafast dynamics with the exact factorization
We design a quantum molecular dynamics method for strongly correlated electron metals. The strong electronic correlation effects are treated within a real-space version of the Gutzwiller variational approximation (GA), which is suitable for…
In this manuscript we present a theoretical framework and its numerical implementation to simulate the out-of-equilibrium electron dynamics induced by the interaction of ultrashort laser pulses in condensed-matter systems. Our approach is…
The Exact Factorization (EF) theory aims at the separation of the nuclear and electronic degrees of freedom in the many-body (MB) quantum mechanical problem. Being formally equivalent to the solution of the MB Schr\"{o}dinger equation, EF…
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 describe an ab initio and non-perturbative $R$-matrix with time-dependence theory for ultrafast atomic processes in light fields of arbitrary polarization. The theory is applicable to complex, multielectron atoms and atomic ions subject…
Full control over the dynamics of interacting, indistinguishable quantum particles is an important prerequisite for the experimental study of strongly correlated quantum matter and the implementation of high-fidelity quantum information…
The powerful molecular dynamics (MD) simulation is basically based on a picture that the atoms experience classical-like trajectories under the exertion of classical force field determined by the quantum mechanically solved electronic…
We present an application of our new theoretical formulation of quantum dynamics, moment propagation theory (MPT) (Boyer et al., J. Chem. Phys. 160, 064113 (2024)), for employing machine-learning techniques to simulate the quantum dynamics…
This manuscript aims to illustrate a quantum-classical dissipative theory (suited to be converted to effective algorithms for numerical simulations) within the long-term project of studying molecular processes in the brain. Other…
The simulation of ion-atom collisions remains a formidable challenge due to the complex interplay between electronic and nuclear degrees of freedom. We present a hybrid quantum-classical computing framework for simulating time-dependent…
A unitary coupled-cluster (UCC) form for the wavefunction in the variational quantum eigensolver has been suggested as a systematic way to go beyond the mean-field approximation and include electron correlation in solving quantum chemistry…
The dynamics of dissipative soft-sphere gases obeys Newton's equation of motion which are commonly solved numerically by (force-based) Molecular Dynamics schemes. With the assumption of instantaneous, pairwise collisions, the simulation can…
In recent years efficient algorithms have been developed for the numerical computation of relativistic single-particle path integrals in quantum field theory. Here, we adapt this "worldline Monte Carlo" approach to the standard problem of…
Quantum process characterization is a fundamental task in quantum information processing, yet conventional methods, such as quantum process tomography, require prohibitive resources and lack scalability. Here, we introduce an efficient…
Understanding the collective quantum dynamics of nonequilibrium many-body systems is an outstanding challenge in quantum science. In particular, dynamics driven by quantum fluctuations are important for the formation of exotic quantum…
We present an exact single-electron picture that describes the correlated electron dynamics in strong laser fields. Our approach is based on the factorization of the electronic wavefunction as a product of a marginal and a conditional…
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…
We present a new approach to calculate real-time quantum dynamics in complex systems. The formalism is based on the partitioning of a system's environment into "core" and "reservoir" modes, with the former to be treated quantum mechanically…
Ultracold atomic physics experiments offer a nearly ideal context for the investigation of quantum systems far from equilibrium. We describe three related emerging directions of research into extreme non-equilibrium phenomena in atom traps:…
A wide range of ultrafast phenomena in various atomic, molecular and condense matter systems is governed by electron dynamics. Therefore, the ability to image electronic motion in real space and real time would provide a deeper…