Related papers: Systematic Finite-Sampling Inaccuracy in Free Ener…
Systematic inaccuracy is inherent in any computational estimate of a non-linear average, due to the availability of only a finite number of data values, N. Free energy differences (DF) between two states or systems are critically important…
A promising method for calculating free energy differences Delta F is to generate non-equilibrium data via ``fast-growth'' simulations or experiments -- and then use Jarzynski's equality. However, a difficulty with using Jarzynski's…
The difference Delta F between free energies has applications in biology, chemistry, and pharmacology. The value of Delta F can be estimated from experiments or simulations, via fluctuation theorems developed in statistical mechanics.…
The Central Limit Theorem provides a foundation for inferential statistics and hypothesis testing. It describes how standardized statistics behave under repeated sampling from large populations. However, if the size of the sample (n)…
We study the effects of the finite number of experimental data on the computation of a generalized fluctuation-dissipation relation around a nonequilibrium steady state of a Brownian particle in a toroidal optical trap. We show that the…
We study the convergence of statistical estimators used in the estimation of large deviation functions describing the fluctuations of equilibrium, nonequilibrium, and manmade stochastic systems. We give conditions for the convergence of…
All energy measurements of a quantum system are prone to inaccuracies. In particular, if such measurements are carried over a finite period of time the accuracy of the result is affected by the length of that period. Here I show an upper…
The free-energy difference $\Delta F$ between two high-dimensional systems is notoriously difficult to compute, but very important for many applications, such as drug discovery. We demonstrate that an unconventional definition of work…
Estimating the free energy in molecular simulation requires, implicitly or explicitly, counting how many times the system is observed in a finite region. If the simulation is biased by an external potential, the weight of the configurations…
Nonequilibrium, ``fast switching'' estimates of equilibrium free energy differences, Delta F, are often plagued by poor convergence due to dissipation. We propose a method to improve these estimates by generating trajectories with reduced…
We calculate the finite size scaling of the sample-to-sample fluctuations of the free energy $\Delta F$ of the $m$ component vector spin glass in the large-$m$ limit. This is accomplished using a variant of the interpolating Hamiltonian…
We discuss the origin of the finite size error of the energy in many-body simulation of systems of charged particles and we propose a correction based on the random phase approximation at long wave lengths. The correction comes from…
We compute the probability of positive large deviations of the free energy per spin in mean-field Spin-Glass models. The probability vanishes in the thermodynamic limit as $P(\Delta f) \propto \exp[-N^2 L_2(\Delta f)]$. For the…
This paper studies the propagation of finite-sample uncertainty under nonlinear transformations commonly used in statistical decision systems. In particular, we consider process capability indices, which are widely used in manufacturing…
A generalized sampling theorem for frequency localized signals is presented. The generalization in the proposed model of sampling is twofold: (1) It applies to various prefilters effecting a "soft" bandlimitation, (2) an approximate…
We derive a systematic perturbative expansion for the finite-volume energy spectrum of the non-linear $O(N)$ $\sigma$-model in the $\delta$-regime. The violation of the power-counting rules that emerges after the separation of the fast and…
Statistical analyses of finite sample distributions usually assume that fluctuations are self-averaging, i.e. that they are statistically similar in different regions of the given sample volume. By using the scale-length method, we test…
We study nonequilibrium properties of small and chaotic quantum systems, i.e., non-integrable systems whose size is small in the sense that the separations of energy levels are non-negligible as compared with other relevant energy scales.…
Bayesian inference is a widely used statistical method. The free energy and generalization loss, which are used to estimate the accuracy of Bayesian inference, are known to be small in singular models that do not have a unique optimal…
The influence of dissipation on the fluctuation statistics of the total energy is investigated through both a phenomenological and a stochastic model for dissipative energy-transfer through a cascade of states. In equilibrium the states…