Related papers: Inexpensive modelling of quantum dynamics using pa…
A systematic comparison was carried out to assess the influence of representative thermostat methods in constant-temperature molecular dynamics simulations. The thermostat schemes considered include the Nos\'e--Hoover thermostat and its…
We treat a relativistically moving particle interacting with a quantum field from an open system viewpoint of quantum field theory by the method of influence functionals or closed-time-path coarse-grained effective actions. The particle…
Nuclear quantum effects (NQEs) remain a major challenge for molecular simulations, as rigorous treatment requires imaginary-time path-integral methods with heavy computational overhead. Neglecting NQEs leads to systematic errors in…
The friction coefficient of a particle can depend on its position as it does when the particle is near a wall. We formulate the dynamics of particles with such state-dependent friction coefficients in terms of a general Langevin equation…
Time-resolved photoemission spectroscopy provides a unique and direct way to explore the real-time nonequilibrium dynamics of electrons and holes. The formal theory of the spectral function evolution requires inclusion of electronic…
A new Langevin-Verlet thermostat that preserves the fluctuation-dissipation relationship for discrete time steps, is applied to molecular modeling and tested against several popular suites (AMBER, GROMACS, LAMMPS) using a small molecule as…
We study the Langevin dynamics of a heteropolymer by means of a mode-coupling approximation scheme, giving rise to a set of coupled integro-differential equations relating the response and correlation functions. The analysis shows that…
Understanding the thermodynamics of driven quantum systems strongly coupled to thermal baths is a central focus of quantum thermodynamics and mesoscopic physics. A variety of different methodological approaches exist in the literature, all…
The fundamental question of how to best simulate quantum systems using conventional computational resources lies at the forefront of condensed matter and quantum computation. It impacts both our understanding of quantum materials and our…
Bistable systems present two degenerate metastable configurations separated by an energy barrier. Thermal or quantum fluctuations can promote the transition between the configurations at a rate which depends on the dynamical properties of…
Macroscopic thermodynamics, via the weak coupling approximation, assumes that the equi?librium properties of a system are not affected by interactions with its environment. However, this assumption may not hold for quantum systems, where…
Current fluctuations in a dissipative two-state system have been studied using a novel quantum dynamics simulation method. After a transformation of the path integrals, the tunneling dynamics is computed by deterministic integration over…
We argue that macroscopic electrodynamics is unsuited to describe the process of radiative thermalization between a levitated nanoparticle in high vacuum and the thermal electromagnetic field. Based on physical arguments, we propose a model…
We apply the quantum Langevin equations approach to study nonlinear light propagation through one-dimensional interacting open quantum lattice models. We write a large set of quantum Langevin equations of lattice operators obtained after…
Understanding intrusion and extrusion in nanoporous materials is a challenging multiscale problem of utmost importance for applications ranging from energy storage and dissipation to water desalination and hydrophobic gating in ion…
The dynamical properties of nuclei, carried by the concept of phonon quasiparticles (QP), are central to the field of condensed matter. While the harmonic approximation can reproduce a number of properties observed in real crystals, the…
Quantum computers have recently become available as noisy intermediate-scale quantum devices. Already these machines yield a useful environment for research on quantum systems and dynamics. Building on this opportunity, we investigate…
These lectures are intended as an introduction to the technique of path integrals and their applications in physics. The audience is mainly first-year graduate students, and it is assumed that the reader has a good foundation in quantum…
We provide an analytical framework for analyzing the quality of stochastic Verlet-type integrators for simulating the Langevin equation. Focusing only on basic objective measures, we consider the ability of an integrator to correctly…
We apply well-established concepts of Langevin sampling to derive a new class of algorithms for the efficient computation of free energy differences of fluctuating particles embedded in a 'fast' membrane, i.e., a membrane that…