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Does anyone know of a book that will outline which quantum chemical methods are appropriate for what problems? I am trying to make informed choices before I start using computational resources. It is very difficult to figure out if a particular method is appropriate for the material and problem I am looking at. If there was a book that would outline which method to use for a given problem it would be extremely helpful. Say if I was going to use Density Functional Theory which methods PBE, B3LYP, MO6 etc are most appropriate for finding the minimum energy structure, the correct band gap, etc for material categories such as: polymers, small molecules, metals, perovskites etc. Or what calculations do most DFT methods typically fail at where wave function approaches would be a safer bet.

Perchance has anyone read:

Density Functional Theory edited by Eberhard K.U. Gross, Reiner M. Dreizler

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  • $\begingroup$ Have you checked this post? $\endgroup$
    – nicoguaro ♦
    Apr 10, 2016 at 5:59

3 Answers 3

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There is no universal answer to this. You will have to find publications that have similar set-ups and already did the benchmarking, or you will have to do it yourself. Once you understand how the methods work, and any quantum/ computational chemistry book is sufficient for that, you have a very general understanding of what might go wrong. It is also very dependent on whatever you can afford.

You can head over to chemistry.se, where I have written a summary about DFT. Shameless self-promotion: DFT Functional Selection Criteria.

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  • $\begingroup$ Thank you for your reply Martin, I expected as much sense the field is constantly changing. Your synopsis is also very informative. $\endgroup$
    – user2267258
    Apr 12, 2016 at 16:59
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I have recently been involved in DFT calculations with wavelets. For this topic, I suggest Wavelets and Their Application: For the Solution of Partial Differential Equations in Physics, 1998.

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  • $\begingroup$ Thanks for the link. I was hopping more for an explicit explanation of why different methods work better in certain areas than others. For example in a paper by N. E. Jackson et al. link they explain why they have chosen to use the MP2 method as opposed to DFT. I paraphrase their reasoning: $\endgroup$
    – user2267258
    Apr 10, 2016 at 21:28
  • $\begingroup$ DFT methods suffer from self-interaction error and often bias structures towards planarity. MP2 methods have been found to more accurately predict structures but suffer from basis set superposition error. Therefore, to get reliable structures one might use MP2 with a large basis set. $\endgroup$
    – user2267258
    Apr 10, 2016 at 21:35
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  • I think that the Chemical Reviews (ACS Publications) might be came across to your question. You could make the criteria search by using some specific keyword. The results of your search depends on both of 'keyword that you used' and 'where you search'.

  • However, I don't think that you could find the solution quickly in any Computational Chemistry textbooks. If you read the kind of books which have been released so far, of course the authors missed some point in conclusion of new era of DFT calculation that has been being developed very much, as well as the benchmarking in those book has already out date on the day you start reading them.

  • Again, so you should have a look at the article or journal review that authors especially focuses on something, says comparison of Meta GGA functional to study of Hydrogen bond in organometallic compounds, Comparison of diffuses pople basis set, etc.

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