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will be complemented by computer model simulations using available capabilities based on methods such as density functional theory (DFT). [3] [1] J. Ilavsky, F. Zhang, R.N. Andrews, I. Kuzmenko, P.R
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prevent a true function-by-design approach to development and manufacturing. We are interested in using analytical theory, large-scale molecular dynamics (MD) simulations, and density functional theory (DFT
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NIST only participates in the February and August reviews. First principles calculations, usually based on density functional theory (DFT), are a crucial aspect of modern materials physics research
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measurements of these systems. Theory and simulations are being done to develop this understanding. We are investigating the electronic and optical properties of quantum dots and wires, metallic and
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importance in chemical analysis, mass spectrometry still lacks theories that can provide computational predictions useful to the analyst. Mass spectrometry encompasses a variety of experimental techniques
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RAP opportunity at National Institute of Standards and Technology NIST Modeling Complex Microstructures Location Information Technology Laboratory, Applied and Computational Mathematics Division
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and related vulnerabilities. The research would involve applying tools and techniques from mathematical logic and software science to these challenging problems in software security and safety. Program
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, to test theories and guide correlations, and in some cases to yield properties with greater accuracy than can currently be obtained from experiment. Properties of interest include vapor-liquid and solid
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development of advanced models for the prediction of the above physical properties in such solid solutions. We use first-principles density functional theory calculations to uncover the microscopic physics
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. Advisers name email phone Carelyn E. Campbell [email protected] 301.975.4920 Description First principles electronic structure methods such as density functional theory (DFT) are crucial