Computational and Theoretical Techniques for Materials Science
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Opportunity 3: A dramatic increase in computing power will permit enhancement of the incorporation of chemistry (thermochemical accuracy) into materials calculations.
The following opportunity has a theoretical thrust but will have great impact on algorithmic and code development:
Opportunity 4: Theoretical advances in the treatment of electron correlations are an important problem with broad implications for algorithmic development and the enhancement of computer codes.
The following items refer to specific areas of materials research that the panel believes offer special opportunities for NRL:
Opportunity 5: Dynamic properties of materials will become amenable to study using system sizes that bridge the gap between atomic- and mesoscopic-size scales.
Opportunity 6: Dramatic improvement in code performance will permit study of the strength of materials across a broad front.
Opportunity 7: Linear and nonlinear optical properties of a wide variety of materials will become amenable to study.
Opportunity 8: Phase diagrams and kinetic properties near phase transitions for a wide variety of systems will be possible with vastly improved accuracy.
Opportunity 9: Substantial improvements in the determination of phenomenological potentials from electronic structure calculations will be accelerated.