Related papers: Surface hopping from the perspective of quantum-cl…
We propose a method which combines the quantum-classical mapping approach to surface hopping (MASH) with the dissipative quantum dynamics of the Lindblad master equation. Like conventional surface-hopping methods, our approach is based on…
A method is presented that can find the global minimum of very complex condensed matter systems. It is based on the simple principle of exploring the configurational space as fast as possible and of avoiding revisiting known parts of this…
The Born-Oppenheimer (BO) approximation has shaped our understanding on molecular dynamics microscopically in many physical and chemical systems. However, there are many cases that we must go beyond the BO approximation, particularly when…
We discuss how quantum jumps affect localized regimes in driven-dissipative disordered many-body systems featuring a localization transition. We introduce a deformation of the Lindblad master equation that interpolates between the standard…
We propose in these notes a list of some old and new questions related to quasi-periodic dynamics. A main aspect of quasi-periodic dynamics is the crucial influence of arithmetics on the dynamical features, with a strong duality in general…
WavePacket is an open-source program package for numerical simulations in quantum dynamics. Building on the previous Part I [Comp. Phys. Comm. 213, 223-234 (2017)] and Part II [Comp. Phys. Comm. 228, 229-244 (2018)] which dealt with quantum…
The interplay between interactions and decoherence in many-body systems is of fundamental importance in quantum physics: Decoherence can degrade correlations, but can also give rise to a variety of rich dynamical and steady-state behaviors.…
This work identifies geometric effects on dynamics due to nonadiabatic couplings in Born Oppenheimer systems and provides a systematic method for deriving corrections to mixed quantum-classical methods. Specifically, an exact path integral…
We present a means of studying rare reactive pathways in open quantum systems using Transition Path Theory and ensembles of quantum jump trajectories. This approach allows for elucidation of reactive paths for dissipative, nonadiabatic…
Quantum adiabatic evolution is a dynamical evolution of a quantum system under slow external driving. According to the quantum adiabatic theorem, no transitions occur between non-degenerate instantaneous eigen-energy levels in such a…
In a quantum system with a smoothly and slowly varying Hamiltonian, which approaches a constant operator at times $t\to \pm \infty$, the transition probabilities between adiabatic states are exponentially small. They are characterized by an…
An approach to non-adiabatic dynamics of atoms in molecular and condensed matter systems under general non-equilibrium conditions is proposed. In this method interaction between nuclei and electrons is considered explicitly up to the second…
Recently, spin selection rules have been invoked to explain the discrepancy between measured and calculated adsorption probabilities of molecular oxygen reacting with Al(111). In this work, we inspect the impact of nonadiabatic spin…
The many-body physics at quantum phase transitions shows a subtle interplay between quantum and thermal fluctuations, emerging in the low-temperature limit. In this review, we first give a pedagogical introduction to the equilibrium…
We introduce a novel computational framework for excited-states molecular quantum dynamics simulations driven by quantum computing-based electronic-structure calculations. This framework leverages the fewest-switches surface-hopping method…
Recently, the mapping approach to surface hopping (MASH) was proposed as a method to simulate the non-adiabatic dynamics of two-level systems. It was shown that the method possesses many desirable qualities, both theoretically and through…
We propose a surface hopping Gaussian beam method to numerically solve a class of high frequency linear transport systems in high spatial dimensions, based on asymptotic analysis. The stochastic surface hopping is combined with Gaussian…
We use the effective Hamiltonian that we recently fitted against the first 306 experimentally observed vibronic transitions of NO2 [J. Chem. Phys. 119, 5923 (2003)] to investigate the time domain nonadiabatic dynamics of this molecule on…
Nonadiabatic coupling between electrons and molecular motion at metal surfaces leads to energy dissipation and dynamical steering effects during chemical surface dynamics. We present a theoretical approach to the scattering of molecules…
Advances in controlling and measuring systems of ultra-cold atoms provided strong motivation to theoretical investigations of quantum dynamics in closed many-body systems. Fundamental questions on quantum dynamics and statistical mechanics…