Related papers: Path integral molecular dynamics with surface hopp…
The paper presents a model of lateral phase separation in a two component material surface. The resulting fourth order nonlinear PDE can be seen as a Cahn-Hilliard equation posed on a time-dependent surface. Only elementary tangential…
We describe how to simulate charge diffusion in organic semiconductors using a recently introduced mixed quantum-classical method, the mapping approach to surface hopping (MASH). In contrast to standard fewest-switches surface hopping, this…
We compare a newly developed hybrid simulation method which combines classical molecular dynamics (MD) and computational fluid dynamics (CFD) to a simulation consisting only of molecular dynamics. The hybrid code is composed of three…
This thesis deals with the study of dynamical properties of out-of-equilibrium quantum systems. We introduce in particular a general class of Spin-Boson models, which describe for example light-matter interaction or dissipative phenomena.…
Effects of pressure and temperature on structural and thermodynamic properties of ice VII have been studied by using path-integral molecular dynamics (PIMD) simulations. Temperatures between 25 and 450 K, as well as pressures up to 12 GPa…
We present a molecular simulation method to simultaneously find multiple transition pathways, and their associated free-energy profiles. The scheme extends path-metadynamics (PMD) [Phys. Rev. Lett. 109, 020601 (2012)] with multiple paths…
Because most chemical or biological experiments are performed under conditions of controlled pressure and temperature, it is important to simulate the isobaric-isothermal ensemble at the atomic level to reveal the microscopic mechanism. By…
Traditional models of wormlike chains in shear flows at finite temperature approximate the equation of motion via finite difference discretization (bead and rod models). We introduce here a new method based on a spectral representation in…
Accurate simulation of the non-adiabatic dynamics of molecules in excited electronic states is key to understanding molecular photo-physical processes. Here we present a novel method, based on a semiclassical approximation, that is as…
The fundamental concept underlying topological phenomena posits the geometric phase associated with eigenstates. In contrast to this prevailing notion, theoretical studies on time-varying Hamiltonians allow for a new type of topological…
This Feature Article presents an overview of the current status of Ring Polymer Molecular Dynamics (RPMD) rate theory. We first analyze the RPMD approach and its connection to quantum transition-state theory. We then focus on its practical…
We present an approach for carrying out non-adiabatic molecular dynamics simulations of systems in which non-adiabatic transitions arise from the coupling between the classical atomic motions and a quasi-continuum of electronic quantum…
We investigate the well-known Shin-Metiu model for an electronic crossing, using both a standard Born-Huang (BH) framework and a novel phase space (PS) electronic Hamiltonian framework. We show that as long as we are not in the strongly…
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…
We study of the dynamics of ring polymers confined to diffuse in a background gel at low concentrations. We do this in order to probe the inter-play between topology and dynamics in ring polymers. We develop an algorithm that takes into…
Based on the path integral representation of the partition function of a many body system with separable two body interaction we propose a systematic extension of the perturbed static path approximation (PSPA) to lower temperatures.…
A new means of incorporating radiative transfer into smoothed particle hydrodynamics (SPH) is introduced, which builds on the success of two previous methods - the polytropic cooling approximation as devised by Stamatellos et al (2007), and…
A model Hamiltonian for the reaction CH$_4^+ \rightarrow$ CH$_3^+$ + H, parametrized to exhibit either early or late inner transition states, is employed to investigate the dynamical characteristics of the roaming mechanism. Tight/loose…
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…
Coarse-grained (CG) conformational surface hopping (SH) adapts the concept of multisurface dynamics, initially developed to describe electronic transitions in chemical reactions, to accurately describe classical molecular dynamics at a…