Related papers: An Electronically Non-Adiabatic Generalization of …
Peridynamic (PD) theories have gained widespread diffusion among various research areas, due to the ability of modeling discontinuities formation and evolution in materials. Bond-Based Peridynamics (BB-PD), notwithstanding some modeling…
We use a numerically exact real-time path integral Monte Carlo scheme to compute electron transfer dynamics between two redox sites within a spin-boson approach. The case of asymmetric reactions is studied in detail in the least understood…
This paper introduces a random-batch molecular dynamics (RBMD) package for fast simulations of particle systems at the nano/micro scale. Different from existing packages, the RBMD uses random batch methods for nonbonded interactions of…
A new approach is developed to integrate numerically the equations of motion for systems of interacting rigid polyatomic molecules. With the aid of a leapfrog framework, we directly involve principal angular velocities into the integration,…
This paper presents causal block-diagram models to represent the equations of motion of multi-body systems in a very compact and simple closed form. Both the forward dynamics (from the forces and torques imposed at the various…
Based on multiple parallel short molecular dynamics simulation trajectories, we designed the reweighted ensemble dynamics (RED) method to more efficiently sample complex (biopolymer) systems, and to explore their hierarchical metastable…
We consider a system of nonlinear PDEs modeling nematic electrolytes, and construct a dissipative solution with the help of its implementable, structure-inheriting space-time discretization. Computational studies are performed to study the…
Internal coordinate molecular dynamics (ICMD) is an efficient method for studying biopolymers, but it is readily applicable only to molecules with tree topologies, that is with no internal flexible rings. Common examples violating this…
A theoretical study of spin dynamics in non-relativistic particle beams with interacting angular momenta traversing static, spatially varying magnetic fields is presented. The computational framework evaluates sinusoidal magnetic field…
Entangled polymers are an important class of materials for their toughness, processability, and functionalizability. However, physically detailed modeling of highly entangled polymers can prove challenging, especially as one considers…
We take the golden-rule instanton method derived in the previous paper [arXiv:1509.04919] and reformulate it using a ring-polymer approach. This gives equations which can be used to compute the rates of electron-transfer reactions in the…
We develop a systematic framework for the spin adaptation of the cumulants of p-particle reduced density matrices (RDMs), with explicit constructions for p = 1 to 3. These spin-adapted cumulants enable rigorous treatment of both S_z and S^2…
We study the dynamics of driven polymer translocation using both molecular dynamics (MD) simulations and a theoretical model based on the non-equilibrium tension propagation on the {\it cis} side subchain. We present theoretical and…
The consideration of dynamics of relativistic beams/particles is based on variational approach to rational (in dynamical variables) approximation for equations of motions. It allows to control contribution from each scale of underlying…
In this work, we derive a multi-fragment real-time extension of projected density matrix embedding theory (pDMET) designed to treat non-equilibrium electron dynamics in strongly correlated systems. As in the previously developed static…
Every physical regime is some sort of approximation of reality. One lesser-known realm that is the semiquantal regime, which may be used to describe systems with both classical and quantum subcomponents. In the present review, we discuss…
Polymer-induced drag reduction is bounded by an asymptotic limit of maximum drag reduction (MDR). For decades, researchers have presumed that MDR reflects the convergence to an ultimate flow state that is not further changed by polymers.…
A non-intrusive model order reduction (MOR) method that combines features of the dynamic mode decomposition (DMD) and the radial basis function (RBF) network is proposed to predict the dynamics of parametric nonlinear systems. In many…
We study the dynamical response of a circularly-driven rigid body, focusing on the description of intrinsic rotational behavior (reverse rotations). The model system we address is integrable but nontrivial, allowing for qualitative and…
We have investigated the motion characteristics of a movable piston immersed in a one dimensional gas of hard rods by event-oriented molecular dynamics in the absence of thermal noise. Periodic and reflecting boundary conditions are…