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Development and application of statistical and quantum mechanical methods for modelling molecular ensembles

Swann, Ellen Therese

Description

The development of new quantum chemical methods requires extensive benchmarking to establish the accuracy and limitations of a method. Current benchmarking practices in computational chemistry use test sets that are subject to human biases and as such can be fundamentally flawed. This work presents a thorough benchmark of diffusion Monte Carlo (DMC) for a range of systems and properties as well as a novel method for developing new, unbiased test sets using...[Show more]

CollectionsOpen Access Theses
Date published: 2018
Type: Thesis (PhD)
URI: http://hdl.handle.net/1885/142784
DOI: 10.25911/5d690941db28e

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