Related papers: Ultrafast dynamics with the exact factorization
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…
Efficient molecular dynamics (MD) simulation is vital for understanding atomic-scale processes in materials science and biophysics. Traditional density functional theory (DFT) methods are computationally expensive, which limits the…
We present a systematic method for dealing with time dependent quantum dynamics, based on the quantum brachistochrone and matrix mechanics. We derive the explicit time dependence of the Hamiltonian operator for a number of constrained…
The decomposition of electronic and nuclear motion presented in~[A. Abedi, N. T. Maitra, and E. K. U. Gross, Phys. Rev. Lett. 105, 123002 (2010)] yields a time-dependent potential that drives the nuclear motion and fully accounts for the…
This paper introduces "time-dependent basis light-front quantization", which is a covariant, nonperturbative, and first principles numerical approach to time-dependent problems in quantum field theory. We demonstrate this approach by…
Many recent advancements in quantum computing leverage strong drives on nonlinear systems for state preparation, signal amplification, or gate operation. However, the interplay within such strongly driven system introduces multi-scale…
We develop a formalism for modelling exact time dynamics in waveguide quantum electrodynamics (QED) using the real-space approach. The formalism does not assume any specific configuration of emitters and allows the study of Markovian…
In this work we investigate the ground state and the dissipative quantum dynamics of interacting charged particles in an external potential at finite temperature. The recently devised time-dependent quantum Monte Carlo (TDQMC) method allows…
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 present some approaches to the computation of ultra-fast laser pulses capable of selectively breaking molecular bonds. The calculations are based on a mixed quantum-classical description: The electrons are treated quantum mechanically…
An exact quantum master equation formalism is constructed for the efficient evaluation of quantum non-Markovian dissipation beyond the weak system-bath interaction regime in the presence of time-dependent external field. A novel truncation…
The thorough treatment of electron-lattice interactions from first principles is one of the main goals in condensed matter physics. While the commonly applied adiabatic Born-Oppenheimer approximation is sufficient for describing many…
A generalized formalism of the so-called non-adiabatic quantum molecular dynamics is presented, which applies for atomic many-body systems in external laser fields. The theory treats the nuclear dynamics and electronic transitions…
By exploiting the link between time-independent Hamiltonians and thermalisation, heuristic predictions on the performance of continuous-time quantum walks for MAX-CUT are made. The resulting predictions depend on the number of triangles in…
The rapidly developing and converging fields of polaritonic chemistry and quantum optics necessitate a unified approach to predict strongly-correlated light-matter interactions with atomic-scale resolution. Combining concepts from both…
An $\mathit{ab\ initio}$ theory is devised for the quantum dynamics of molecules undergoing (multiple) ionization in ultrafast and intense light. Specifically, the intertwined problem of photoionization, radiative, and electronic…
Numerical simulations of plasma flows are crucial for advancing our understanding of microscopic processes that drive the global plasma dynamics in fusion devices, space, and astrophysical systems. Identifying and classifying particle…
We present a time-dependent perturbative approach adapted to the treatment of intense pulsed interactions. We show there is a freedom in choosing secular terms and use it to optimize the accuracy of the approximation. We apply this…
We derive the fundamental equations of an optimal control theory for systems containing both quantum electrons and classical ions. The system is modeled with Ehrenfest dynamics, a non-adiabatic variant of molecular dynamics. The general…
In this paper it has been described how to use the unitary dynamics of quantum mechanics to solve the prime factorization problem on a spin ensemble without any quantum entanglement. The ensemble quantum computation for the prime…