Related papers: High-order geometric integrators for representatio…
Consider an open quantum system governed by a Gorini, Kossakowski, Sudarshan, Lindblad (GKSL) master equation with two times-scales: a fast one, exponentially converging towards a linear subspace of quasi-equilibria; a slow one resulting…
In this work, we describe various improved implementations of the mapping approach to surface hopping (MASH) for simulating nonadiabatic dynamics. These include time-reversible and piecewise-continuous integrators, which is only formally…
The increasing need to simulate the dynamics of photoexcited molecular and nanosystems in the sub-picosecond regime demands new efficient tools able to describe the quantum nature of matter at a low computational cost. By combining the…
Being a numerically exact method for the simulation of dynamics in open quantum systems, the hierarchical equations of motion (HEOM) still suffers from the curse of dimensionality. In this study, we propose a novel MCE-HEOM method, which…
We present a numerical model and a set of conservative algorithms for Non-Maxwellian plasma kinetics with inelastic collisions. These algorithms self-consistently solve for the time evolution of an isotropic electron energy distribution…
Dynamical electronic- and vibrational-structure theories have received a growing interest in the last years due to their ability to simulate spectra recorded with ultrafast experimental techniques. The exact time evolution of a molecular…
Configuration-interaction-type calculations on electronic and vibrational structure are often the method of choice for the reliable approximation of many-particle wave functions and energies. The exponential scaling, however, limits their…
Ehrenfest and Car-Parrinello molecular dynamics are computational alternatives to approximate Born-Oppenheimer molecular dynamics without solving the electron eigenvalue problem at each time-step. A non-trivial issue is to choose the…
Symplectic integrators are widely used for long-term integration of conservative astrophysical problems due to their ability to preserve the constants of motion; however, they cannot in general be applied in the presence of nonconservative…
The Born-Oppenheimer approximation leads to the counterintuitive result of a vanishing electronic flux density upon vibrational dynamics in the electronic ground state. To circumvent this long known issue, we propose using pairwise…
Electronic energy transfer in the condensed phase, such as that occurring in photosynthetic complexes, frequently occurs in regimes where the energy scales of the system and environment are similar. This situation provides a challenge to…
We investigate the nonequilibrium dynamics induced by an interaction quench in the semiclassical Holstein model within the Ehrenfest nonadiabatic framework, which describes an isolated hybrid quantum-classical system with strictly conserved…
A number of non-Markovian stochastic Schr\"odinger equations, ranging from the numerically exact hierarchical form towards a series of perturbative expressions sequentially presented in an ascending degrees of approximations are revisited…
A systematic perturbation scheme is developed for approximate solutions to the time-dependent Schroedinger equation with a space-adiabatic Hamiltonian. For a particular isolated energy band, the basic approach is to separate kinematics from…
Dissociative chemisorption is a key process in hydrogen-metal surface chemistry, where nonadiabatic effects due to low-lying electron-hole-pair excitations may affect reaction outcomes. Molecular dynamics with electronic friction…
We propose a simple quantum algorithm for simulating highly oscillatory quantum dynamics, which does not require complicated quantum control logic for handling time-ordering operators. To our knowledge, this is the first quantum algorithm…
Ehrenfest urns with interaction that are connected in a ring is considered as a paradigm model for non-equilibrium thermodynamics and is shown to exhibit two distinct non-equilibrium steady states (NESS) of uniform and non-uniform particle…
We analyze a quantum-classical hybrid system of steadily precessing slow classical localized magnetic moments, forming a head-to-head domain wall, embedded into an open quantum system of fast nonequilibrium electrons. The electrons reside…
It is noted that the Schrodinger equation with any self-adjoint Hamiltonian is unitary equivalent to a set of non-interacting classical harmonic oscillators and in this sense any quantum dynamics is completely integrable. Higher order…
Imagine a freely rotating rigid body. The body has three principal axes of rotation. It follows from mathematical analysis of the evolution equations that pure rotations around the major and minor axes are stable while rotation around the…