Lecture

Quantum Free Energies: Isotope Fractionation

Description

This lecture covers advanced techniques for computing quantum free energies, focusing on isotope fractionation. It discusses the scaling of masses to compute overall free-energy differences, with applications in geochemistry and atmospheric sciences. Various estimators and methods are explored, including scaled-coordinates estimators and fourth-order versions. The lecture also addresses the challenges of sampling the isobaric ensemble and the use of path integral replica exchange for efficient sampling.

Official source

https://mediaspace.epfl.ch/media/0_2w3eei3x

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Ontological neighbourhood

Statistics

Statistical inference: Mathematical statistics

Data collection: Statistical sampling

Physics

Thermodynamics: Statistical mechanics

Earth science

Atmospheric science: Paleoclimatology

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