A critical look at methods for calculating charge transfer couplings fast and accurately

Pablo Ramos, Marc Mankarious, Michele Pavanello

Research output: Chapter in Book/Report/Conference proceedingChapter

4 Scopus citations

Abstract

We present here a short and subjective review of methods for calculating charge transfer couplings. Although we mostly focus on Density Functional Theory, we discuss a small subset of semiempirical methods as well as the adiabatic-todiabatic transformation methods typically coupled with wavefunction-based electronic structure calculations. In this work, we will present the reader with a critical assessment of the regimes that can be modelled by the various methods-their strengths and weaknesses. In order to give a feeling about the practical aspects of the calculations, we also provide the reader with a practical protocol for running coupling calculations with the recently developed FDE-ET method.

Original languageEnglish (US)
Title of host publicationPractical Aspects of Computational Chemistry IV
PublisherSpringer US
Pages103-134
Number of pages32
ISBN (Electronic)9781489976994
ISBN (Print)9781489976970
DOIs
StatePublished - Jan 1 2016

All Science Journal Classification (ASJC) codes

  • Materials Science(all)

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