Lecture

Path Integral Molecular Dynamics

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Description

This lecture covers practical path integral molecular dynamics simulations, including numerical propagation of the Pl system, thermostats, PIMD simulation ingredients, estimators in Pl simulations, kinetic energy for isotope effects, convergence with the number of replicas, and the i-PI software. It emphasizes the calculation of position-dependent properties, quantum kinetic energy estimators, and the importance of determining the number of PI replicas for accurate results.

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Related concepts (20)

Estimator

In statistics, an estimator is a rule for calculating an estimate of a given quantity based on observed data: thus the rule (the estimator), the quantity of interest (the estimand) and its result (the estimate) are distinguished. For example, the sample mean is a commonly used estimator of the population mean. There are point and interval estimators. The point estimators yield single-valued results. This is in contrast to an interval estimator, where the result would be a range of plausible values.

Consistent estimator

In statistics, a consistent estimator or asymptotically consistent estimator is an estimator—a rule for computing estimates of a parameter θ0—having the property that as the number of data points used increases indefinitely, the resulting sequence of estimates converges in probability to θ0. This means that the distributions of the estimates become more and more concentrated near the true value of the parameter being estimated, so that the probability of the estimator being arbitrarily close to θ0 converges to one.

Bias of an estimator

In statistics, the bias of an estimator (or bias function) is the difference between this estimator's expected value and the true value of the parameter being estimated. An estimator or decision rule with zero bias is called unbiased. In statistics, "bias" is an property of an estimator. Bias is a distinct concept from consistency: consistent estimators converge in probability to the true value of the parameter, but may be biased or unbiased; see bias versus consistency for more.

Invariant estimator

In statistics, the concept of being an invariant estimator is a criterion that can be used to compare the properties of different estimators for the same quantity. It is a way of formalising the idea that an estimator should have certain intuitively appealing qualities. Strictly speaking, "invariant" would mean that the estimates themselves are unchanged when both the measurements and the parameters are transformed in a compatible way, but the meaning has been extended to allow the estimates to change in appropriate ways with such transformations.

Extremum estimator

In statistics and econometrics, extremum estimators are a wide class of estimators for parametric models that are calculated through maximization (or minimization) of a certain objective function, which depends on the data. The general theory of extremum estimators was developed by . An estimator is called an extremum estimator, if there is an objective function such that where Θ is the parameter space. Sometimes a slightly weaker definition is given: where op(1) is the variable converging in probability to zero.

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