Related papers: An Electronically Non-Adiabatic Generalization of …
Novel kinetic models for both Dumbbell-like and rigid-rod like polymers are derived, based on the probability distribution function $f(t, x, n, \dot n)$ for a polymer molecule positioned at $x$ to be oriented along direction $n$ while…
We derive a mathematical model for the motion of several insulating rigid bodies through an electrically conducting fluid. Starting from a universal model describing this phenomenon in generality, we elaborate (simplifying) physical…
We discuss the behaviour of the Larmor frequency shift and the longitudinal relaxation rate due to non-uniform electromagnetic fields on an assembly of spin 1/2 particles, in adiabatic and nonadiabatic regimes. We also show some general…
Electronic friction and Langevin dynamics is a popular mixed quantum-classical method for simulating the nonadiabatic dynamics of molecules interacting with metal surfaces, as it can be computationally more efficient than fully quantum…
Tunneling spectroscopy between parallel two-dimensional (2D) electronic systems provides a powerful method to probe the underlying electronic properties by measuring tunneling conductance. In this work, we present a theoretical framework…
Nonlinear behavior of electro-osmosis in dilute non-adsorbing polymer solutions with low salinity is investigated with Brownian dynamics simulations and a kinetic theory. In the Brownian simulations, the hydrodynamic interaction between the…
The reduced dynamics formalism has recently emerged as a powerful tool to study the dynamics of non-equilibrium quantum impurity models in strongly correlated regimes. Examples include the non-equilibrium Anderson impurity model near the…
A novel mixed quantum-classical approach to simulating nonadiabatic dynamics of molecules at metal surfaces is presented. The method combines the numerically exact hierarchical equations of motion approach for the quantum electronic degrees…
The application of molecular dynamics (MD) simulations to the interpretation of Raman scattering spectra is hindered by inability of atomistic simulations to account for the dynamic evolution of electronic polarizability, requiring the use…
Molecular dynamics simulations were conducted to investigate the structural properties of melts of nonconcatenated ring polymers and compared to melts of linear polymers. The longest rings were composed of N=1600 monomers per chain which…
Ring polymer surface hopping (RPSH) is a mixed quantum-classical dynamics method for incorporating nuclear quantum effects (NQEs) into nonadiabatic dynamics simulations via the extended phase-space of a classical ring polymer. Here, we…
We study a stochastic model of a copolymerization process that has been extensively investigated in the physics literature. The main questions of interest include: (i) what are the criteria for transience, null recurrence, and positive…
We present a general and systematic theory of non-equilibrium dynamics of multi-component fluid membranes, in general, and membranes containing transmembrane proteins, in particular. Developed based on a minimal number of principles of…
In a previous article [J. Chem. Phys. 138, 084108 (2013)], we showed that the $t\to 0_+$ limit of ring-polymer molecular dynamics (RPMD) rate-theory is also the $t\to 0_+$ limit of a new type of quantum flux-side time-correlation function,…
Classical Molecular Dynamics (MD) simulations provide insight on the properties of many soft-matter systems. In some situations it is interesting to model the creation of chemical bonds, a process that is not part of the MD framework. In…
Nonadiabatic molecular dynamics is an effective method for modeling nonradiative decay in electronically excited molecules. Its accuracy depends strongly on the quality of the potential energy surfaces, and its affordability for long…
High performance quantum information processing requires efficient control of undesired decohering effects, which are present in realistic quantum dynamics. To deal with this issue, a powerful strategy is to employ transitionless quantum…
We present a dynamical framework for modeling the motion of point-like charged particles, with or without mass, in general external electromagnetic fields. A key feature of this formulation is the treatment of time coordinate as a dynamical…
The increasing number of protein-based metamaterials demands reliable and efficient theoretical and computational methods to study the physicochemical properties they may display. In this regard, we develop a simulation strategy based on…
An exact approach to compute physical properties for general multi-electronic-state (MES) systems in thermal equilibrium is presented. The approach is extended from our recent progress on path integral molecular dynamics (PIMD) [J. Chem.…