Related papers: How to correct Ehrenfest nonadiabatic dynamics in …
The violation of detailed balance poses a serious problem for the majority of current quasiclassical methods for simulating nonadiabatic dynamics. In order to analyze the severity of the problem, we predict the long-time limits of the…
The ability to efficiently and accurately calculate equilibrium time correlation functions of many-body condensed phase quantum systems is one of the outstanding problems in theoretical chemistry. The Nakajima-Zwanzig-Mori formalism coupled…
We describe vacuum fluctuations and photon-field correlations in interacting quantum mechanical light-matter systems, by generalizing the application of mixed quantum-classical dynamics techniques. We employ the multi-trajectory…
We introduce a deterministic, time-reversible version of the Ehrenfest urn model. The distribution of first-passage times from equilibrium to non-equilibrium states and vice versa is calculated. We find that average times for transition to…
Electronic friction-Langevin dynamics (EF-LD) provides an efficient framework for capturing nonadiabatic effects at solid surfaces, with particular relevance to electrochemistry and molecular electronics. In this work, we investigate…
Large-scale applications of energy density functional (EDF) methods depend on fast and reliable algorithms to solve the associated non-linear self-consistency problem. When dealing with large single-particle variational spaces, existing…
It is still a challenge to experimentally realize shortcuts to adiabaticity (STA) for a non-Hermitian quantum system since a non-Hermitian quantum system's counterdiabatic driving Hamiltonian contains some unrealizable auxiliary control…
Stochastic unravelings allow to efficiently simulate open system dynamics, yet their application has traditionally been restricted to master equations that preserve both Hermiticity and trace. In this work, we introduce a general framework…
Crossing a quantum critical point in finite time challenges the adiabatic condition due to the closing of the energy gap, which ultimately results in the formation of excitations. Such non-adiabatic excitations are typically deemed…
On-the-fly quantum nonadiabatic dynamics for large systems greatly benefits from the adiabatic representation readily available from the electronic structure programs. However, frequently occurring in this representation conical…
The exact factorization (EF) approach to coupled electron-ion dynamics recasts the time-dependent molecular Schr\"odinger equation as two coupled equations, one for the nuclear wavefunction and one for the conditional electronic…
The self-consistent procedure in electronic structure calculations is revisited using a highly efficient and robust algorithm for solving the non-linear eigenvector problem i.e. H({{\psi}}){\psi} = E{\psi}. This new scheme is derived from a…
The Ehrenfest urn process, also known as the dogs and fleas model, is realistically simulated by molecular dynamics of the Lennard-Jones fluid. The key variable is Delta z, i.e. the absolute value of the difference between the number of…
Recently, nonadiabatic geometric quantum computation has been received great attentions, due to its fast operation and intrinsic error resilience. However, compared with the corresponding dynamical gates, the robustness of implemented…
Application of the time-dependent variational principle to a linear combination of frozen-width Gaussians describing the nuclear wavefunction provides a formalism where the total energy is conserved. The computational downside of this…
Ergodicity-breaking and slow relaxation are intriguing aspects of nonequilibrium dynamics both in classical and in quantum settings. These phenomena are typically associated with phase transitions, e.g. the emergence of metastable regimes…
We consider a class of semi-linear differential Volterra equations with memory terms, polynomial nonlinearities and random perturbation. For a broad class of nonlinearities, we study statistically steady states of the system and find that…
While boosting signals with amplification mechanisms is a well established approach, attenuation mechanisms are typically considered an anathema because they degrade the efficiency of the structures employed to perform useful operations on…
Self-gravitating Newtonian systems consisting of a very large number of particles have generally defied attempts to describe them using statistical mechanics. This is paradoxical since many astronomical systems, or simulations thereof,…
Entropic Dynamics (ED) is a framework that allows the formulation of dynamical theories as an application of entropic methods of inference. In the generic application of ED to derive the Schroedinger equation for N particles the dynamics is…