Lecture

Verlet and Gear Algorithms

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In course

PHYS-403: Computer simulation of physical systems I

The two main topics covered by this course are classical molecular dynamics and the Monte Carlo method. ...

Description

This lecture covers the stability analysis of the Verlet algorithm for the harmonic oscillator, discussing the evolution and solution at discrete time steps. It also introduces the Gear algorithm, focusing on the corrector step and performance evaluation through tests on an oscillator. The instructor emphasizes accuracy, stability, and algorithm comparison.

Instructor

Alfredo Pasquarello

Alfredo Pasquarello studied physics at the Scuola Normale Superiore of Pisa and at the University of Pisa, obtaining their respective degrees in 1986. He obtained a doctoral degree at the EPFL in 1991 with a thesis on Multiphoton Transitions in Solids . Then, he moved to Bell Laboratories at Murray Hill (New Jersey), where he carried out postdoctoral research on the magnetic properties of carbon fullerenes. In 1993, he joined the Institute for Numerical Research in the Physics of Materials (IRRMA), where his activity involved first-principles simulation methods. In 1998, he was awarded the EPFL Latsis Prize for his research work on disordered silica materials. Succeeding in grant programs of the Swiss National Science Foundation, he then set up his own research group at IRRMA. In July 2003, he is appointed Professor in Theoretical Condensed Matter Physics at EPFL. Currently, he leads the Chair of Atomic Scale Simulation.

Official source

Related concepts (27)

Sorting algorithm

In computer science, a sorting algorithm is an algorithm that puts elements of a list into an order. The most frequently used orders are numerical order and lexicographical order, and either ascending or descending. Efficient sorting is important for optimizing the efficiency of other algorithms (such as search and merge algorithms) that require input data to be in sorted lists. Sorting is also often useful for canonicalizing data and for producing human-readable output.

Comparison sort

A comparison sort is a type of sorting algorithm that only reads the list elements through a single abstract comparison operation (often a "less than or equal to" operator or a three-way comparison) that determines which of two elements should occur first in the final sorted list. The only requirement is that the operator forms a total preorder over the data, with: if a ≤ b and b ≤ c then a ≤ c (transitivity) for all a and b, a ≤ b or b ≤ a (connexity). It is possible that both a ≤ b and b ≤ a; in this case either may come first in the sorted list.

Selection algorithm

In computer science, a selection algorithm is an algorithm for finding the th smallest value in a collection of ordered values, such as numbers. The value that it finds is called the th order statistic. Selection includes as special cases the problems of finding the minimum, median, and maximum element in the collection. Selection algorithms include quickselect, and the median of medians algorithm. When applied to a collection of values, these algorithms take linear time, as expressed using big O notation.

Asymptotically optimal algorithm

In computer science, an algorithm is said to be asymptotically optimal if, roughly speaking, for large inputs it performs at worst a constant factor (independent of the input size) worse than the best possible algorithm. It is a term commonly encountered in computer science research as a result of widespread use of big-O notation. More formally, an algorithm is asymptotically optimal with respect to a particular resource if the problem has been proven to require Ω(f(n)) of that resource, and the algorithm has been proven to use only O(f(n)).

Search algorithm

In computer science, a search algorithm is an algorithm designed to solve a search problem. Search algorithms work to retrieve information stored within particular data structure, or calculated in the search space of a problem domain, with either discrete or continuous values. Although search engines use search algorithms, they belong to the study of information retrieval, not algorithmics. The appropriate search algorithm to use often depends on the data structure being searched, and may also include prior knowledge about the data.

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