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How Do We Control Material Processes at the Level of Electrons?
Theoretical modeling of soft (sparsely packed) matter
Progress on Grand Challenge
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Since 2007 there has been an explosion in methods for
treating dispersion (van der Waals) interactions within
density functional theory
-> methods range from semi-empirical corrections (such
as the Grimme and Tkatchenko-Scheffler methods) to
truly non-local correlation functionals (like the van der
Waals density functional and similar variants)
Current accuracy approaching that of Quantum
Chemical methods like CCSD(T)
New insights also being gained from QMC calculations
Remaining Challenge
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Despite significant progress, the grand challenge for
theoretical studies of soft matter remains
Limited accuracy coupled with the multitude of
approaches that need to be unified still make it difficult
to fully realize the original grand challenge
Need for closer collaboration between theory and
experiment
Challenges are tractable and can be tackled in the next
decade
New Horizons for Grand Challenge
These new techniques have now afforded studies
of structure, function and electronic properties of
soft-matter, new horizons include understanding
magnetic properties (which has largely been
ignored in recent advances).
Refreshed Grand Challenge?
The current grand challenge statement for softmatter should remain with updates including
new classes of layered materials like
dichalcogenides etc.
Submitted by: Valentino Cooper
Affiliation: Oak Ridge National Laboratory