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RSC Chapter

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Contents

Annual Reports of the RSC

Wiki page to drop thoughts, ideas, topics for the Annual Reports of the RSC chapter, which should be about 30 printed pages long.

Topic is parallel computational chemistry, but scope needs to be narrow. Please populate the focus areas or add new potential focus areas

Parallel Computational Chemistry for Condensed Phase Systems

The papers point to a number of relevant aspects. These aspects relate to differences in the role of the environment, i.e. the solvent is merely an electrostatic perturbation, or the solvent is an active compound (e.g. in the case of proton transfer to the solvent molecules or solvated electrons). This also has consequences for the choice of an appropriate model. If the solvent only perturbes the system then continuum models can be used. If the solvent is an active compound explicit solvent molecules have to be included. The speed of the processes also differs depending on a number of factors. Clark showed that under certain conditions processes can speed up by 2 orders of magnitude depending on the solvent.

Parallel Computational Chemistry for Solution Chemistry

  • Introduction
  • Solution phase dynamics

Position Chapter on Parallel Computational Chemistry

  • Introduction


Email chain for context

In a follow-up on the discussion we had on the “Annual Reports of the RSC (Royal Society of Chemistry)”, here is the information I got. It should be a focused chapter on parallel computational chemistry. It’s not NWChem specific. A good idea of what can be in a chapter is here http://pubs.rsc.org/en/journals/journalissues/pc#!issueid=pc012108&type=current&issnprint=0260-1826

The topic is parallel computational chemistry, which gives us some flexibility. We should cover the following areas:

Gaussian DFT (including TDDFT and real-time TDDFT)

Plane Wave DFT

Coupled cluster methods

Molecular Dynamics

But, we need a theme. One thought on a theme could be excited states, but that takes out PW and MD, although MD could be in there for QM/MM. Another theme could be scalability of large complex systems, which would have broader applicability. A title could be “Parallel Computational Chemistry for Large Systems”. Here we can address what size of systems and science can be addressed with various methods, we can show advances in parallel scalability on distributed systems, where applicable we can talk about advances using GPUs.

Thoughts?

Bert


From: Graham Webb [1] Sent: Friday, December 07, 2012 6:30 AM To: DeJong, Wibe A Subject: Re: Annual Reports of the RSC

Dear Bert,

                Many thanks for your response to my reminder. Of the three options which you mention it is 'the more focused' approach which I would prefer. As for length, around 30 published pages would be ideal. I hope this clarifies the situation. If you have any more queries please let me know.
                                       With many thanks and best wishes,
                                                        Graham

From: "DeJong, Wibe A" <Wibe.DeJong@pnnl.gov> To: 'Graham Webb' <graham_a_webb@yahoo.co.uk> Sent: Thursday, 6 December 2012, 21:05 Subject: RE: Annual Reports of the RSC

Dear Graham,

This was a more then gentle reminder as it was far off my radar screen, and I found our initial email conversation from March 2011 after some digging.

Given the title: Parallel Computational Chemistry

Are you looking for an overview of the field of parallel computational chemistry, a discussion on state-of-the-art (what can and cannot be done), or a more focused chapter (certain areas in computational chemistry, I can see sections on DFT, plane-wave methods, coupled cluster, and MD). Also, what is the length you are looking for?

Thanks,

Bert


From: Graham Webb [2] Sent: Thursday, December 06, 2012 3:05 AM To: DeJong, Wibe A Subject: Annual Reports of the RSC

Dear Dr deJong,

                         Please treat this as a gentle reminder that I am looking forward to the pleasure of reading your contribution by next month.
                                         With many thanks and best wishes,
                                                      Graham Webb