43 research outputs found
Cayley modification for strongly stable path-integral and ring-polymer molecular dynamics
Path-integral-based molecular dynamics (MD) simulations are widely used for the calculation of numerically exact quantum Boltzmann properties and approximate dynamical quantities. A nearly universal feature of MD numerical integration schemes for equations of motion based on imaginary-time path integrals is the use of harmonic normal modes for the exact evolution of the free ring-polymer positions and momenta. In this work, we demonstrate that this standard practice creates numerical artifacts. In the context of conservative (i.e., microcanonical) equations of motion, it leads to numerical instability. In the context of thermostated (i.e., canonical) equations of motion, it leads to nonergodicity of the sampling. These pathologies are generally proven to arise at integration time steps that depend only on the system temperature and the number of ring-polymer beads, and they are numerically demonstrated for the cases of conventional ring-polymer MD (RPMD) and thermostated RPMD (TRPMD). Furthermore, it is demonstrated that these numerical artifacts are removed via replacement of the exact free ring-polymer evolution with a second-order approximation based on the Cayley transform. The Cayley modification introduced here can immediately be employed with almost every existing integration scheme for path-integral-based MDâincluding path-integral MD (PIMD), RPMD, TRPMD, and centroid MDâproviding strong symplectic stability and ergodicity to the numerical integration, at no penalty in terms of computational cost, algorithmic complexity, or accuracy of the overall MD time step. Furthermore, it is shown that the improved numerical stability of the Cayley modification allows for the use of larger MD time steps. We suspect that the Cayley modification will therefore find useful application in many future path-integral-based MD simulations
Cayley modification for strongly stable path-integral and ring-polymer molecular dynamics
Path-integral-based molecular dynamics (MD) simulations are widely used for the calculation of numerically exact quantum Boltzmann properties and approximate dynamical quantities. A nearly universal feature of MD numerical integration schemes for equations of motion based on imaginary-time path integrals is the use of harmonic normal modes for the exact evolution of the free ring-polymer positions and momenta. In this work, we demonstrate that this standard practice creates numerical artifacts. In the context of conservative (i.e., microcanonical) equations of motion, it leads to numerical instability. In the context of thermostated (i.e., canonical) equations of motion, it leads to nonergodicity of the sampling. These pathologies are generally proven to arise at integration time steps that depend only on the system temperature and the number of ring-polymer beads, and they are numerically demonstrated for the cases of conventional ring-polymer MD (RPMD) and thermostated RPMD (TRPMD). Furthermore, it is demonstrated that these numerical artifacts are removed via replacement of the exact free ring-polymer evolution with a second-order approximation based on the Cayley transform. The Cayley modification introduced here can immediately be employed with almost every existing integration scheme for path-integral-based MDâincluding path-integral MD (PIMD), RPMD, TRPMD, and centroid MDâproviding strong symplectic stability and ergodicity to the numerical integration, at no penalty in terms of computational cost, algorithmic complexity, or accuracy of the overall MD time step. Furthermore, it is shown that the improved numerical stability of the Cayley modification allows for the use of larger MD time steps. We suspect that the Cayley modification will therefore find useful application in many future path-integral-based MD simulations
Residual Finiteness Growths of Virtually Special Groups
Let be a virtually special group. Then the residual finiteness growth of
is at most linear. This result cannot be found by embedding into a
special linear group. Indeed, the special linear group
, for , has residual finiteness growth
.Comment: Updated version contains minor changes incorporating referee
comments/suggestions and a simplified proof of Lemma 4.
A Paradox of State-Dependent Diffusion and How to Resolve It
Consider a particle diffusing in a confined volume which is divided into two
equal regions. In one region the diffusion coefficient is twice the value of
the diffusion coefficient in the other region. Will the particle spend equal
proportions of time in the two regions in the long term? Statistical mechanics
would suggest yes, since the number of accessible states in each region is
presumably the same. However, another line of reasoning suggests that the
particle should spend less time in the region with faster diffusion, since it
will exit that region more quickly. We demonstrate with a simple microscopic
model system that both predictions are consistent with the information given.
Thus, specifying the diffusion rate as a function of position is not enough to
characterize the behaviour of a system, even assuming the absence of external
forces. We propose an alternative framework for modelling diffusive dynamics in
which both the diffusion rate and equilibrium probability density for the
position of the particle are specified by the modeller. We introduce a
numerical method for simulating dynamics in our framework that samples from the
equilibrium probability density exactly and is suitable for discontinuous
diffusion coefficients.Comment: 21 pages, 6 figures. Second round of revisions. This is the version
that will appear in Proc Roy So
Geometric analysis of noisy perturbations to nonholonomic constraints
We propose two types of stochastic extensions of nonholonomic constraints for
mechanical systems. Our approach relies on a stochastic extension of the
Lagrange-d'Alembert framework. We consider in details the case of invariant
nonholonomic systems on the group of rotations and on the special Euclidean
group. Based on this, we then develop two types of stochastic deformations of
the Suslov problem and study the possibility of extending to the stochastic
case the preservation of some of its integrals of motion such as the Kharlamova
or Clebsch-Tisserand integrals
Discrete Variational Optimal Control
This paper develops numerical methods for optimal control of mechanical
systems in the Lagrangian setting. It extends the theory of discrete mechanics
to enable the solutions of optimal control problems through the discretization
of variational principles. The key point is to solve the optimal control
problem as a variational integrator of a specially constructed
higher-dimensional system. The developed framework applies to systems on
tangent bundles, Lie groups, underactuated and nonholonomic systems with
symmetries, and can approximate either smooth or discontinuous control inputs.
The resulting methods inherit the preservation properties of variational
integrators and result in numerically robust and easily implementable
algorithms. Several theoretical and a practical examples, e.g. the control of
an underwater vehicle, will illustrate the application of the proposed
approach.Comment: 30 pages, 6 figure