Related papers: An Electronically Non-Adiabatic Generalization of …
Chemical relaxation phenomena, including photochemistry and electron transfer processes, form a vigorous area of research in which nonadiabatic dynamics plays a fundamental role. Here, we show that for nonadiabatic dynamics with two…
Herein, epoxy resin is cured by coupling quantum chemical (QC) calculations with molecular dynamics (MD) simulations that enable parameter-free prediction of material characteristics. A polymer network is formed by the reaction between base…
Motivated by recent developments on random polymer models we propose a generalisation of reflected Brownian motion (RBM) in a polyhedral domain. This process is obtained by replacing the singular drift on the boundary by a continuous one…
Purpose: The paper introduces a classical model to describe the dynamics of large spin-1/2 ensembles associated with nuclei bound in large molecule structures, commonly referred to as the semi-solid spin pool, and their magnetization…
Using molecular dynamics simulations, we determine the linear and nonlinear viscoelastic properties of a model polymer melt in the unentangled regime. Several approaches are compared for the computation of linear moduli, including…
A tutorial introduction to the technique of Molecular Dynamics (MD) is given, and some characteristic examples of applications are described. The purpose and scope of these simulations and the relation to other simulation methods is…
We present two multistate ring polymer instanton (RPI) formulations, both obtained from an exact path integral representation of the quantum canonical partition function for multistate systems. The two RPIs differ in their treatment of the…
A new approach for integration of motion in many-body systems of interacting polyatomic molecules is proposed. It is based on splitting time propagation of pseudo-variables in a modified phase space, while the real translational and…
A brief survey of the author's works on the quantum theory of magnetism. Theoretical foundation and applications of the generalized spin-fermion (sp-d) exchange lattice model to various magnetic systems, e.g., rare-earth metals and…
In many important cellular processes, including mRNA translation, gene transcription, phosphotransfer, and intracellular transport, biological "particles" move along some kind of "tracks". The motion of these particles can be modeled as a…
We study the application of a new method for simulating nonlinear dynamics of many-body spin systems using quantum measurement and feedback [Mu\~noz-Arias et al., Phys. Rev. Lett. 124, 110503 (2020)] to a broad class of many-body models…
These lectures demonstrate the development of a PID control framework for mechanical systems. Based on the observation that mechanical systems are essentially double integrator systems, we generalize the linear PID controller to mechanical…
Using an effective Hamiltonian including the Zeeman and internal interactions, we describe the quantum theory of magnetization dynamics when the spin system evolves non-adiabatically and out of equilibrium. The Lewis-Riesenfeld dynamical…
We study nonadiabatic electron transfer within the biased spin-boson model. We calculate the incoherent transfer rate in analytic form at all temperatures for a power law form of the spectral density of the solvent coupling. In the Ohmic…
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…
The statistics of randomly branching double-folded ring polymers are relevant to the secondary structure of RNA, the large-scale branching of plectonemic DNA (and thus bacterial chromosomes), the conformations of single-ring polymers…
The long time dynamics of polymeric materials has been extensively studied in the past through various experimental techniques and computer simulations. While computer simulations typically treat generic, simplified models, experiments deal…
We present parameter-interpolated dynamic mode decomposition (piDMD), a parametric reduced-order modeling framework that embeds known parameter-affine structure directly into the DMD regression step. Unlike existing parametric DMD methods…
Run-and-tumble particles (RTPs) have emerged as a paradigmatic example for studying nonequilibrium phenomena in statistical mechanics. The invariant measure of a wide class of RTPs subjected to a potential possesses a density that is…
Based on the Robertson theory the nonlinear dynamics of general Ising systems coupled microscopically to bath systems is investigated leading to two complimentary approaches. Within the master equation approach microscopically founded…