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Mathematics can play an important role in the analysis of those models as well as in their numerical analysis and in finding robust and efficient computational techniques to find approximate solutions. The study of the mathematical aspects of the problems in this area were pioneered in the s by E.

Lieb and coworkers. Lions and collaborators, from the s on, have made major contributions to the field. On the other hand, the need of efficient software able to simulate large systems calls for a definite enhancement of the computational aspects of this theory.

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It was now due time for such a workshop, gathering leading international researchers with different scientific backgrounds: mathematics nonlinear analysis, PDEs, variational methods , mathematical physics, scientific computing numerical analysis, large-scale optimization , theoretical chemistry, biochemistry, materials science, The workshop was an opportunity to make a state-of-the art review of the mathematical knowledge, to draw up a list of the potential practical applications and the challenges to overcome in the near future.

This workshop brought together leading figures from the computational quantum chemistry and applied math communities. These are two communities that rarely find themselves at the same conference. It was attended by 47 people, most of them well-known researchers in the field plus some younger researchers. Participants from the chemistry side included experts in density functional theory, quantum Monte Carlo techniques, and quantum dynamics.

There were several "hot" topics discussed prominently at the workshop. Among them, the existence and the computation of the optimized effective OEP potential in DFT perhaps took central stage.

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Remarkably, there was enough critical mass of researchers and discussion time to conclude at this point that the existence and uniqueness of this OEP is far from certain. The current methods used in practice for its calculation have shortcomings and there is still lots of room for improvement. Target audiences include: graduate departments in the mathematical and chemical sciences; federal and private agencies that fund research in the mathematical and chemical sciences; selected industrial and government research and development laboratories; developers of software and hardware for computational chemistry; and selected individual researchers.

In Chapter 4 the committee has assembled Creator: Unknown. December 31, It has been viewed 42 times. More information about this report can be viewed below.

Computational Chemistry - Theoretical Chemistry - Scope of Computational Chemistry

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Follow the links below to find similar items on the Digital Library. In Chapter 4 the committee has assembled a representative, but not exhaustive, survey of research opportunities. Chapter 5 is an assessment, necessarily subjective, of cultural differences that must be overcome if collaborative work is to be encouraged between the mathematical and the chemical communities.


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Finally, the report ends with a brief list of conclusions and recommendations that, if followed, could promote accelerated progress at this interface. Recognizing that bothersome language issues can inhibit prospects for collaborative research at the interface between distinctive disciplines, the committee has attempted throughout to maintain an accessible style, in part by using illustrative boxes, and has included at the end of the report a glossary of technical terms that may be familiar to only a subset of the target audiences listed above.

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