Wavepacket dynamics for the future: A general purpose HPC-compliant program.

Lead Research Organisation: University of Sheffield
Department Name: Chemistry

Abstract

Wavepacket dynamics simulations solve the time-dependent Schroedinger equation directly and provide a visual description of a molecular system that can be easily related to high precision experiments such as laser spectroscopy and molecular beam scattering. They are, however, calculations that need large computer resources and are usually able to treat only a few (3-4) atoms. Various approximate solutions that can treat the dynamics of larger systems do exist, but usually at the cost of losing potentially crucial quantum information. A particularly powerful algorithm able to treat more than 4 atoms, yet converge on the exact result is the MCTDH method. The Heidelberg MCTDH package includes a coding of this algorithm that has already provided a number of benchmark calculations in various fields of chemical physics, particularly photochemistry. By exploiting modern computer architecture we will be able to access even larger systems, and thus push back the boundaries of computational chemistry.Computer clusters in which a number of multi-processor boards are connected together are becoming widespread in the scientific community. A computer program, however, needs to be written in a special way to take advantage of the architecture of these machines. In particular, resource-intensive parts of the program need to be parallelised . This means that different parts of the algorithm can be treated separately on different processors at the same time. The MCTDH program, however, is a serial program, executing commands one after another, and changes will need to be made to use the machines optimally. The proposed work is to update the code to treat its deficiencies. Not only will the MCTDH algorithm be parallelised to improve its efficiency, but also other methods will be implemented into the program to generate a more general code. The end result will be a program that can be used by non-specialists and that can grow with future developments in the field, in the waythat electronic structure programs such as Gaussian and Molpro can. This will move quantum dynamics forwards so that in the future much larger systems can be treated, including reactions inside proteins and in solution. These are problems which are currently well beyond the capabilities of any quantum dynamics program in existence and this would therefore represent a step change in the study of chemical reactions.

Publications

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Irving B (2011) On multiple adsorptions of hydrogen atoms on graphene in Physica Scripta

 
Description Developed new software for performing quantum dynamics calculations
Exploitation Route Programme is meant to be general and will be used by other people as well.
Sectors Digital/Communication/Information Technologies (including Software),Education,Other

 
Description Collaboration with BJI 
Organisation Czech Technical University in Prague
Department Electronics and Computer Science
Country Czech Republic 
Sector Academic/University 
PI Contribution Collaboration with dr. Benjamin J. Irving on the effect of defect on the properties of graphene.
Collaborator Contribution Collaboration with dr. Benjamin J. Irving on the effect of defect on the properties of graphene.
Impact No outcomes yet
Start Year 2014
 
Description Collaboration with Prof. K. Giri 
Organisation Central University of Punjab
Country India 
Sector Academic/University 
PI Contribution Intellectual input, generating data and writing publications.
Collaborator Contribution Intellectual input, generating data and writing publications.
Impact Various papers under review.
Start Year 2012
 
Description Departmental Seminar at Sussex 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach Local
Primary Audience Professional Practitioners
Results and Impact Departmental Seminar at Sussex. Discussion led to work leading up to a new grant application.
Year(s) Of Engagement Activity 2017
 
Description Poster Molec 2012 
Form Of Engagement Activity Scientific meeting (conference/symposium etc.)
Part Of Official Scheme? No
Type Of Presentation poster presentation
Geographic Reach International
Primary Audience Other academic audiences (collaborators, peers etc.)
Results and Impact Poster well-attended sparked discussion

Further invitations
Year(s) Of Engagement Activity 2012
 
Description Poster SASP 
Form Of Engagement Activity Scientific meeting (conference/symposium etc.)
Part Of Official Scheme? No
Type Of Presentation poster presentation
Geographic Reach International
Primary Audience Other academic audiences (collaborators, peers etc.)
Results and Impact Poster well-attended sparked discussion

Further collaborations enabled.
Year(s) Of Engagement Activity 2012
 
Description SASP talk 
Form Of Engagement Activity Scientific meeting (conference/symposium etc.)
Part Of Official Scheme? No
Type Of Presentation keynote/invited speaker
Geographic Reach International
Primary Audience Other academic audiences (collaborators, peers etc.)
Results and Impact Talk well-received with many questions afterwards

Further requests for collaboration
Year(s) Of Engagement Activity 2012
 
Description Talk at Eley symposium 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Postgraduate students
Results and Impact Conference in the honour of the 100th birthday of Prof. Dan Eley on the Eley-Rideal mechanism. An overview of our work was presented and a discussion was had afterwards.
Year(s) Of Engagement Activity 2016
 
Description Talk at Faraday Conference 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact Talk at the Faraday Conference. Much Discussion afterwards about the presentation.
Year(s) Of Engagement Activity 2017
 
Description Talk at Molec 2014 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact A talk on our research was presented, which lead to quite a few questions and requests for further collaboration
Year(s) Of Engagement Activity 2014