Related papers: An Electronically Non-Adiabatic Generalization of …
We show that simulations of polymer rheology at a fluctuating mesoscopic scale and at the macroscopic scale where flow instabilities occur can be achieved at the same time with dissipative particle dynamics (DPD) technique.} We model the…
A flexoelectric peridynamic (PD) theory is proposed. Using the PD framework, the formulation introduces, perhaps for the first time, a nanoscale flexoelectric coupling that entails non-uniform strain in centrosymmetric dielectrics. This…
Several neurological disorders are associated with the aggregation of aberrant proteins, often localized in intracellular organelles such as the endoplasmic reticulum. Here we study protein aggregation kinetics by mean-field reactions and…
We propose a methodology for fully automated calculation of thermal rate coefficients of gas phase chemical reactions, which is based on combining the ring polymer molecular dynamics (RPMD) with the machine-learning interatomic potentials…
We consider performing adiabatic rapid passage (ARP) using frequency-swept driving pulses to excite a collection of interacting two-level systems. Such a model arises in a wide range of many-body quantum systems, such as cavity QED or…
A multiscale theory of interacting continuum mechanics and thermodynamics of mixtures of fluids, electrodynamics, polarization and magnetization is proposed. The mechanical (reversible) part of the theory is constructed in a purely…
The investigation of the spectral kinetic model of the Multipole Resonance Probe (MRP) is presented and discussed in this paper. The MRP is a radio-frequency driven probe of the particular spherical design, which is suitable for the…
This paper extends the distributed rolling contact FrBD framework to linear viscoelasticity by considering classic derivative Generalised Maxwell and Kelvin-Voigt rheological representations of the bristle element. With this modelling…
The powerful molecular dynamics (MD) simulation is basically based on a picture that the atoms experience classical-like trajectories under the exertion of classical force field determined by the quantum mechanically solved electronic…
We report a complete steady-state solution to the time rate equations governing the dynamics of a sinusoidally driven ring modulator. Compared to previous works that provide comprehensive solutions for pure index (phase) or loss (loss)…
We show that, near periodic orbits, a class of hybrid models can be reduced to or approximated by smooth continuous-time dynamical systems. Specifically, near an exponentially stable periodic orbit undergoing isolated transitions in a…
This paper describes a method to do ab initio molecular dynamics in electronically excited systems within the random phase approximation (RPA). Using a dynamical variational treatment of the RPA frequency, which corresponds to the…
We present a detailed derivation and numerical tests of a new mixed quantum-classical scheme to deal with non-adiabatic processes. The method is presented as the zero-th order approximation to the exact coupled dynamics of electrons and…
We extend the adiabatic regularization method by introducing an arbitrary mass scale $\mu$ in the construction of the subtraction terms. This allows us to obtain, in a very robust way, the running of the coupling constants by demanding…
We present a generalized framework, renormalized density matrix downfolding (RDMD), to derive systematically improvable, highly accurate, and nonperturbative effective models from ab initio calculations. This framework moves beyond the…
There is currently much interest in the development of improved trajectory-based methods for the simulation of nonadiabatic processes in complex systems. An important goal for such methods is the accurate calculation of the rate constant…
Contrary to some expectations, an experimental finding for a polymer that the solution intrinsic viscosity $[\eta]$ or the melt viscosity is linear in the polymer molecular weight $M$ does not indicate that polymer dynamics are Rouselike.…
Here we outline and test an extension of the energy grained master equation (EGME) for treating nonadiabatic (NA) hopping between different potential energy surfaces, which enables us to model the competition between stepwise collisional…
We have experimentally and theoretically investigated the mixed-field orientation of rotational-state-selected OCS molecules and we achieve strong degrees of alignment and orientation. The applied moderately intense nanosecond laser pulses…
On-the-fly quantum nonadiabatic dynamics for large systems greatly benefits from the adiabatic representation readily available from the electronic structure programs. However, frequently occurring in this representation conical…