Related papers: A Formulation of the Ring Polymer Molecular Dynami…
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…
With increasing interest in the use of glassy carbon (GC) for a wide variety of application areas, the need for developing fundamental understanding of its mechanical properties has come to the forefront. Further, recent theoretical and…
This paper deals with an optimal control problem associated to the Kuramoto model describing the dynamical behavior of a network of coupled oscillators. Our aim is to design a suitable control function allowing us to steer the system to a…
The static and dynamic properties of ring polymers in concentrated solutions remains one of the last deep unsolved questions in Polymer Physics. At the same time, the nature of the glass transition in polymeric systems is also not well…
Transition state or minimum energy path finding methods constitute a routine component of the computational chemistry toolkit. Standard analysis involves trajectories conventionally plotted in terms of the relative energy to the initial…
We study a variant of the univariate approximate GCD problem, where the coefficients of one polynomial f(x)are known exactly, whereas the coefficients of the second polynomial g(x)may be perturbed. Our approach relies on the properties of…
The rate of coherence loss is lower for a qubit under the Rabi drive than a freely evolving qubit $T_{2}^{\rm{Rabi}}>T_{2}^*$. Building on this principle, concatenated continuous driving (CCD) keeps the qubit under continuous drive to…
Path integral derivations are presented for two recently developed complex trajectory techniques for the propagation of wave packets, Complex WKB and BOMCA. Complex WKB is derived using a standard saddle point approximation of the path…
In this article, we have given a systematic formulation of the new generalized competing mechanism: the Glauber-type single-spin transition mechanism, with probability p, simulates the contact of the system with the heat bath, and the…
We show that the centroid molecular dynamics (CMD) method provides a realistic way to calculate the thermal diffusivity $a=\lambda/\rho c_{\rm V}$ of a quantum mechanical liquid such as para-hydrogen. Once $a$ has been calculated, the…
Ab initio Born-Oppenheimer molecular dynamics (AIMD) is a valuable method for simulating physico-chemical processes of complex systems, including reactive systems, and for training machine learning models and force fields. Speed and…
We introduce an entirely new class of high-order methods for computational fluid dynamics (CFD) based on the Gaussian Process (GP) family of stochastic functions. Our approach is to use kernel-based GP prediction methods to…
Our main focus is on a general class of active rotators with mean field interactions, that is globally coupled large families of dynamical systems on the unit circle with non-trivial stochastic dynamics. Each isolated system is a diffusion…
We introduce a framework for model reduction of chain models for dissipative particle dynamics (DPD) simulations, where the characteristic size of the chain, pressure, density, and temperature are preserved. The proposed methodology reduces…
A dynamical effective medium theory is presented for quantum spins and higher multipoles such as quadrupole moments. The theory is a generalization of the spherical model approximation for the Ising model, and is accurate up to O(1/z_n)…
Molecular dynamics (MD) simulations of complex electrochemical systems, such as ionic liquid supercapacitors, are increasingly including the constant potential method (CPM) to model conductive electrodes at specified potential difference,…
We introduce a Path Integral Monte Carlo (PIMC) approach that uses the angular momentum representation for the description of interacting rotor systems. Such a choice of representation allows the calculation of momentum properties without…
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…
Context. The recently developed test-field method permits to compute dynamo coefficients from global, direct numerical simulations. The subsequent use of these parameters in mean-field models enables us to compare self-consistent dynamo…
Self-assembled linear structures like giant cylindrical micelles or discotic molecules in solution stacked in flexible columns are systems reminiscent of polydisperse polymer solutions.These supramolecular polymers have an equilibrium…