Lecture

Monte Carlo Simulation: Lennard-Jones Liquid

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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 Monte Carlo simulation of a Lennard-Jones liquid, focusing on ensemble averages, trial moves, Metropolis algorithm application, and computational efforts. It explains the importance of sampling through correlated sampling and defining trial configurations in phase space.

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 (22)

Sampling (statistics)

In statistics, quality assurance, and survey methodology, sampling is the selection of a subset or a statistical sample (termed sample for short) of individuals from within a statistical population to estimate characteristics of the whole population. Statisticians attempt to collect samples that are representative of the population. Sampling has lower costs and faster data collection compared to recording data from the entire population, and thus, it can provide insights in cases where it is infeasible to measure an entire population.

Stratified sampling

In statistics, stratified sampling is a method of sampling from a population which can be partitioned into subpopulations. In statistical surveys, when subpopulations within an overall population vary, it could be advantageous to sample each subpopulation (stratum) independently. Stratification is the process of dividing members of the population into homogeneous subgroups before sampling. The strata should define a partition of the population.

Nonprobability sampling

Sampling is the use of a subset of the population to represent the whole population or to inform about (social) processes that are meaningful beyond the particular cases, individuals or sites studied. Probability sampling, or random sampling, is a sampling technique in which the probability of getting any particular sample may be calculated. In cases where external validity is not of critical importance to the study's goals or purpose, researchers might prefer to use nonprobability sampling.

Convenience sampling

Convenience sampling (also known as grab sampling, accidental sampling, or opportunity sampling) is a type of non-probability sampling that involves the sample being drawn from that part of the population that is close to hand. This type of sampling is most useful for pilot testing. Convenience sampling is not often recommended for research due to the possibility of sampling error and lack of representation of the population. But it can be handy depending on the situation. In some situations, convenience sampling is the only possible option.

Simple random sample

In statistics, a simple random sample (or SRS) is a subset of individuals (a sample) chosen from a larger set (a population) in which a subset of individuals are chosen randomly, all with the same probability. It is a process of selecting a sample in a random way. In SRS, each subset of k individuals has the same probability of being chosen for the sample as any other subset of k individuals. A simple random sample is an unbiased sampling technique. Simple random sampling is a basic type of sampling and can be a component of other more complex sampling methods.

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