Related papers: Geometric integrator for simulations in the canoni…
A recently proposed method for computer simulations in the isothermal-isobaric (NPT) ensemble, based on Langevin-type equations of motion for the particle coordinates and the ``piston'' degree of freedom, is re-derived by straightforward…
A novel, conservative discontinuous Galerkin algorithm is presented for particle kinetics on manifolds. The motion of particles on the manifold is represented using using both canonical and non-canonical Hamiltonian formulations. Our…
In this paper we study the performance of a symplectic numerical integrator based on the splitting method. This method is applied to a subtle problem i.e. higher order resonance of the elastic pendulum. In order to numerically study the…
A new methodology is developed to integrate numerically the equations of motion for classical many-body systems in molecular dynamics simulations. Its distinguishable feature is the possibility to preserve, independently on the size of the…
In this work we employ a recently devised metric within the Geometrothermodynamics program to study ordinary thermodynamic systems. The new feature of this metric is that, in addition to Legendre symmetry, it exhibits invariance under a…
A very simple explicit integrator for the rotational motion of rigid linear molecules is presented which can preserve the rigidity of the molecules without requiring any constraint force. The integrator is time-reversible and symplectic,…
We show that, when applied to any non-canonical Hamiltonian system, any integrator that is symplectic for canonical Hamiltonian problems is actually conjugate symplectic for the non-canonical structure. This result is useful because it…
Thermalization (generalized thermalization) in nonintegrable (integrable) quantum systems requires two ingredients: equilibration and agreement with the predictions of the Gibbs (generalized Gibbs) ensemble. We prove that observables that…
We develop a framework for simulating measure-preserving, ergodic dynamical systems on a quantum computer. Our approach provides a new operator-theoretic representation of classical dynamics by combining ergodic theory with quantum…
In this article, we continue the program started in our previous article of exploring an important class of thermodynamic systems from a geometric point of view. In order to model the time evolution of systems verifying the two laws of…
We provide an analytical framework for analyzing the quality of stochastic Verlet-type integrators for simulating the Langevin equation. Focusing only on basic objective measures, we consider the ability of an integrator to correctly…
In the last two decades, significant effort has been put in understanding and designing so-called structure-preserving numerical methods for the simulation of mechanical systems. Geometric integrators attempt to preserve the geometry…
We introduce geometric and topological methods to develop a new framework for fusing multi-sensor time series. This framework consists of two steps: (1) a joint delay embedding, which reconstructs a high-dimensional state space in which our…
Symplectic integrators for Hamiltonian systems have been quite successful for studying few-body dynamical systems. These integrators are frequently derived using a formalism built on symplectic maps. There have been recent efforts to extend…
The generalized density matrix (GDM) method is used to calculate microscopically the parameters of the collective Hamiltonian. Higher order anharmonicities are obtained consistently with the lowest order results, the mean field…
Variational integrators are derived for structure-preserving simulation of stochastic forced Hamiltonian systems. The derivation is based on a stochastic discrete Hamiltonian which approximates a type-II stochastic generating function for…
We consider the quantum harmonic oscillator in contact with a finite temperature bath, modelled by the Caldeira-Leggett master equation. Applying periodic kicks to the oscillator, we study the system in different dynamical regimes between…
We present a general molecular-dynamics simulation scheme, based on the Nose' thermostat, for sampling according to arbitrary phase space distributions. We formulate numerical methods based on both Nose'-Hoover and Nose'-Poincare'…
Generalized Langevin dynamics (GLD) arise in the modeling of a number of systems, ranging from structured fluids that exhibit a viscoelastic mechanical response, to biological systems, and other media that exhibit anomalous diffusive…
The study of open quantum systems often relies on approximate master equations derived under the assumptions of weak coupling to the environment. However when the system is made of several interacting subsystems such a derivation is in many…