Targeted free energy perturbation

A generalization of the free energy perturbation identity is derived, and a computational strategy based on this result is presented. A simple example illustrates the efficiency gains that can be achieved with this method.Comment: 8 pages + 1 color figur

An investigation of eddy-current damping of multi-stage pendulum suspensions for use in interferometric gravitational wave detectors

In this article we discuss theoretical and experimental investigations of the use of eddy-current damping for multi-stage pendulum suspensions such as those intended for use in Advanced LIGO, the proposed upgrade to LIGO (the US laser interferometric gravitational-wave observatory). The design of these suspensions is based on the triple pendulum suspension design developed for GEO 600, the German/UK interferometric gravitational wave detector, currently being commissioned. In that detector all the low frequency resonant modes of the triple pendulums are damped by control systems using collocated sensing and feedback at the highest mass of each pendulum, so that significant attenuation of noise associated with this so-called local control is achieved at the test masses. To achieve the more stringent noise levels planned for Advanced LIGO, the GEO 600 local control design needs some modification. Here we address one particular approach, namely that of using eddy-current damping as a replacement or supplement to active damping for some or all of the modes of the pendulums. We show that eddy-current damping is indeed a practical alternative to the development of very low noise sensors for active damping of triple pendulums, and may also have application to the heavier quadruple pendulums at a reduced level of damping

Multicanonical Multigrid Monte Carlo

To further improve the performance of Monte Carlo simulations of first-order phase transitions we propose to combine the multicanonical approach with multigrid techniques. We report tests of this proposition for the $d$-dimensional $\Phi^4$ field theory in two different situations. First, we study quantum tunneling for $d = 1$ in the continuum limit, and second, we investigate first-order phase transitions for $d = 2$ in the infinite volume limit. Compared with standard multicanonical simulations we obtain improvement factors of several resp. of about one order of magnitude.Comment: 12 pages LaTex, 1 PS figure appended. FU-Berlin preprint FUB-HEP 9/9

Multicanonical Hybrid Monte Carlo: Boosting Simulations of Compact QED

We demonstrate that substantial progress can be achieved in the study of the phase structure of 4-dimensional compact QED by a joint use of hybrid Monte Carlo and multicanonical algorithms, through an efficient parallel implementation. This is borne out by the observation of considerable speedup of tunnelling between the metastable states, close to the phase transition, on the Wilson line. We estimate that the creation of adequate samples (with order 100 flip-flops) becomes a matter of half a year's runtime at 2 Gflops sustained performance for lattices of size up to 24^4.Comment: 15 pages, 8 figure

A Method to Study Relaxation of Metastable Phases: Macroscopic Mean-Field Dynamics

We propose two different macroscopic dynamics to describe the decay of metastable phases in many-particle systems with local interactions. These dynamics depend on the macroscopic order parameter $m$ through the restricted free energy $F(m)$ and are designed to give the correct equilibrium distribution for $m$. The connection between macroscopic dynamics and the underlying microscopic dynamic are considered in the context of a projection- operator formalism. Application to the square-lattice nearest-neighbor Ising ferromagnet gives good agreement with droplet theory and Monte Carlo simulations of the underlying microscopic dynamic. This includes quantitative agreement for the exponential dependence of the lifetime on the inverse of the applied field $H$, and the observation of distinct field regions in which the derivative of the lifetime with respect to $1/H$ depends differently on $H$. In addition, at very low temperatures we observe oscillatory behavior of this derivative with respect to $H$, due to the discreteness of the lattice and in agreement with rigorous results. Similarities and differences between this work and earlier works on finite Ising models in the fixed-magnetization ensemble are discussed.Comment: 44 pages RevTeX3, 11 uuencoded Postscript figs. in separate file

Equilibrium Sampling From Nonequilibrium Dynamics

We present some applications of an Interacting Particle System (IPS) methodology to the field of Molecular Dynamics. This IPS method allows several simulations of a switched random process to keep closer to equilibrium at each time, thanks to a selection mechanism based on the relative virtual work induced on the system. It is therefore an efficient improvement of usual non-equilibrium simulations, which can be used to compute canonical averages, free energy differences, and typical transitions paths

Multicanonical Recursions

The problem of calculating multicanonical parameters recursively is discussed. I describe in detail a computational implementation which has worked reasonably well in practice.Comment: 23 pages, latex, 4 postscript figures included (uuencoded Z-compressed .tar file created by uufiles), figure file corrected

Application of Multicanonical Multigrid Monte Carlo Method to the Two-Dimensional ϕ4\phi^4-Model: Autocorrelations and Interface Tension

We discuss the recently proposed multicanonical multigrid Monte Carlo method and apply it to the scalar $\phi^4$-model on a square lattice. To investigate the performance of the new algorithm at the field-driven first-order phase transitions between the two ordered phases we carefully analyze the autocorrelations of the Monte Carlo process. Compared with standard multicanonical simulations a real-time improvement of about one order of magnitude is established. The interface tension between the two ordered phases is extracted from high-statistics histograms of the magnetization applying histogram reweighting techniques.Comment: 49 pp. Latex incl. 14 figures (Fig.7 not included, sorry) as uuencoded compressed tar fil

Constraint methods for determining pathways and free energy of activated processes

Activated processes from chemical reactions up to conformational transitions of large biomolecules are hampered by barriers which are overcome only by the input of some free energy of activation. Hence, the characteristic and rate-determining barrier regions are not sufficiently sampled by usual simulation techniques. Constraints on a reaction coordinate r have turned out to be a suitable means to explore difficult pathways without changing potential function, energy or temperature. For a dense sequence of values of r, the corresponding sequence of simulations provides a pathway for the process. As only one coordinate among thousands is fixed during each simulation, the pathway essentially reflects the system's internal dynamics. From mean forces the free energy profile can be calculated to obtain reaction rates and insight in the reaction mechanism. In the last decade, theoretical tools and computing capacity have been developed to a degree where simulations give impressive qualitative insight in the processes at quantitative agreement with experiments. Here, we give an introduction to reaction pathways and coordinates, and develop the theory of free energy as the potential of mean force. We clarify the connection between mean force and constraint force which is the central quantity evaluated, and discuss the mass metric tensor correction. Well-behaved coordinates without tensor correction are considered. We discuss the theoretical background and practical implementation on the example of the reaction coordinate of targeted molecular dynamics simulation. Finally, we compare applications of constraint methods and other techniques developed for the same purpose, and discuss the limits of the approach