Chapter 1

Introduction and Summary

The Panel on Computational and Theoretical Techniques for Materials Science was convened to address the question: What opportunities in materials science will emerge in the coming decade as a result of the anticipated large increase in computational power? The panel 's task was to assess the potential for future research in materials at the atomic level and, in particular, to predict what advances might be possible if another two to three orders of magnitude of computing power became available, primarily through the availability of scalable parallel processing. This report outlines these opportunities and the issues that surround them and includes specific suggestions for the Naval Research Laboratory (NRL) program in this context.

Materials research will certainly play a pivotal role in the development of new technologies that, in turn, will help drive the growth of the nation's economy in the remainder of the twentieth century. Computational methods are positioned to play a role that is unprecedented in previous contributions to the development of scientific disciplines. We are also at a fortunate juncture in history when rapid increases in computer performance, owing to the revolution in parallel computing, offer the hope of orders-of-magnitude increases in computer processing within a few years. With such resources, research projects that would have been impossible only a few years ago are rapidly becoming possible.

The panel chose 13 areas of atomic-level materials research that it believes merit particular mention. Chapter 2 contains overviews of these areas. Chapter 3 offers a perspective on emerging parallel computation technology, both hardware and software, to be used to place the other portions of the report in context. Because of the large existing effort in computational solid-state physics and chemistry, the NRL offers a substantial source of talent that can have a significant impact on the entire scientific community. The panel has endeavored to identify a subset of challenges within the area of computational materials research that it believes will not only benefit from parallel computation but will also be relevant to the Navy's interests and that will relate to existing scientific strengths at NRL. An important statement to make at the outset is that parallelization of code is a time-consuming venture and can be carried out only in an environment that has a firm, long-range commitment to this activity and to the research studies that will follow naturally from this code development. As a result of the panel's deliberations, nine suggestions are offered for opportunities that the panel believes should be considered in the formation of any strategic plan. These suggestions are presented below and discussed in detail in Chapter 4 .

Of the diverse important challenges in materials research outlined earlier, there are several that the panel wishes to highlight as being particularly relevant to NRL. The first three opportunities refer to general aspects of materials research; more specific topical suggestions follow.

Opportunity 1: Parallelizing of codes will benefit from the consolidation of existing scalar methods. The possibility of establishing contacts with commercial firms to support such codes should be explored.

Opportunity 2: The ability to treat more complex problems will enhance the importance of interactions with in-house experimental programs.



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Computational and Theoretical Techniques for Materials Science Chapter 1 Introduction and Summary The Panel on Computational and Theoretical Techniques for Materials Science was convened to address the question: What opportunities in materials science will emerge in the coming decade as a result of the anticipated large increase in computational power? The panel 's task was to assess the potential for future research in materials at the atomic level and, in particular, to predict what advances might be possible if another two to three orders of magnitude of computing power became available, primarily through the availability of scalable parallel processing. This report outlines these opportunities and the issues that surround them and includes specific suggestions for the Naval Research Laboratory (NRL) program in this context. Materials research will certainly play a pivotal role in the development of new technologies that, in turn, will help drive the growth of the nation's economy in the remainder of the twentieth century. Computational methods are positioned to play a role that is unprecedented in previous contributions to the development of scientific disciplines. We are also at a fortunate juncture in history when rapid increases in computer performance, owing to the revolution in parallel computing, offer the hope of orders-of-magnitude increases in computer processing within a few years. With such resources, research projects that would have been impossible only a few years ago are rapidly becoming possible. The panel chose 13 areas of atomic-level materials research that it believes merit particular mention. Chapter 2 contains overviews of these areas. Chapter 3 offers a perspective on emerging parallel computation technology, both hardware and software, to be used to place the other portions of the report in context. Because of the large existing effort in computational solid-state physics and chemistry, the NRL offers a substantial source of talent that can have a significant impact on the entire scientific community. The panel has endeavored to identify a subset of challenges within the area of computational materials research that it believes will not only benefit from parallel computation but will also be relevant to the Navy's interests and that will relate to existing scientific strengths at NRL. An important statement to make at the outset is that parallelization of code is a time-consuming venture and can be carried out only in an environment that has a firm, long-range commitment to this activity and to the research studies that will follow naturally from this code development. As a result of the panel's deliberations, nine suggestions are offered for opportunities that the panel believes should be considered in the formation of any strategic plan. These suggestions are presented below and discussed in detail in Chapter 4 . Of the diverse important challenges in materials research outlined earlier, there are several that the panel wishes to highlight as being particularly relevant to NRL. The first three opportunities refer to general aspects of materials research; more specific topical suggestions follow. Opportunity 1: Parallelizing of codes will benefit from the consolidation of existing scalar methods. The possibility of establishing contacts with commercial firms to support such codes should be explored. Opportunity 2: The ability to treat more complex problems will enhance the importance of interactions with in-house experimental programs.

OCR for page 1
Computational and Theoretical Techniques for Materials Science 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.