
NSF Org: |
CCF Division of Computing and Communication Foundations |
Recipient: |
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Initial Amendment Date: | August 5, 2005 |
Latest Amendment Date: | August 5, 2005 |
Award Number: | 0508245 |
Award Instrument: | Standard Grant |
Program Manager: |
Sankar Basu
sabasu@nsf.gov (703)292-7843 CCF Division of Computing and Communication Foundations CSE Directorate for Computer and Information Science and Engineering |
Start Date: | August 15, 2005 |
End Date: | July 31, 2007 (Estimated) |
Total Intended Award Amount: | $99,982.00 |
Total Awarded Amount to Date: | $99,982.00 |
Funds Obligated to Date: |
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History of Investigator: |
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Recipient Sponsored Research Office: |
730 HARDING BLVD BATON ROUGE LA US 70807-5304 (225)771-2809 |
Sponsor Congressional District: |
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Primary Place of Performance: |
730 HARDING BLVD BATON ROUGE LA US 70807-5304 |
Primary Place of
Performance Congressional District: |
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Unique Entity Identifier (UEI): |
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Parent UEI: |
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NSF Program(s): | NANOSCALE: EXPLORATORY RSRCH |
Primary Program Source: |
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Program Reference Code(s): |
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Program Element Code(s): |
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Award Agency Code: | 4900 |
Fund Agency Code: | 4900 |
Assistance Listing Number(s): | 47.070 |
ABSTRACT
Abstract
PROPOSAL NO: 0508245
INSTITUTION: Southern University
PRINCIPAL INVESTIGATOR: Guang-Lin Zhao
TITLE: NER: Integration of Ab-Initio Computation with Large Scale Molecular Dynamics Simulation for Nanomaterials Research
Ab-initio quantum mechanics calculation is a state-of-the-art method in materials research. Complex nanomaterials may involve thousands, even millions, of atoms per unit cell or super-cell. Computations for the complex nanomaterials are beyond the limits of traditional ab-initio quantum calculations. Classical molecular dynamics (MD) simulations, on the other hand, can probe the properties of these systems based on pre-developed interatomic potentials. However, the usefulness of the method is limited by the reliability of the interatomic potential, particularly for complex nanomaterials. The objective of this project is to develop a new computational method and related computer code (computer software) that integrates ab-initio quantum computations with MD simulations. The resulting software will have the capability of MD calculations with the reliability of ab-initio method. The proposed research will have a broad impact on the simulations of nanomaterials for understanding and in some cases for predicting the properties of nanomaterials. Such understanding, based on quantum mechanics at a microscopic level, will shed light on possible mechanism(s) to improve the desired properties of nanomaterials in such a way that it will reduce expensive and redundant experimentation.
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