Exploratory Development of Theoretical Methods


Project Leader(s):
Cai-Zhuang Wang

Principal Investigators:
Vladimir Antropov, Viatcheslav Dobrovitski, Kai-Ming Ho, Costas Soukoulis, Cai-Zhuang Wang,


The scope of this project is to generate new theories, models, and algorithms that will be beneficial to the research program at Ames Laboratory and to the mission of DOE. The need to make quantitative theoretical predictions and to obtain detailed agreement between theory and experiment are crucial for the design, characterization, and control of complex materials. This project focuses on the development of theoretical tools which will be used to study a broad range of problems in physics, materials science, and chemical as well as biological systems.

Research subtasks in this project will include:

  • Methods for accurate calculation of strongly correlated electron systems.
  • Methods for large scale atomistic simulation of complex structures & materials.
  • Methods for studying the dynamics of non-equilibrium or nonlinear systems.


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Fuchs G D; Dobrovitski V V; Toyli D M; Heremans F J; Weis C D; Schenkel T; Awschalom D D . 2010. Excited-state spin coherence of a single nitrogen-vacancy centre in diamond. Nature Physics. 6:668-672. abstract
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Lee G D; Wang C Z; Yoon E; Hwang N M; Ho K M . 2010. The role of pentagon-heptagon pair defect in carbon nanotube: The center of vacancy reconstruction. Applied Physics Letters. 97:093106. abstract
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Liu N; Li Y R; Lu N; Yao Y X; Fang X W; Wang C Z; Ho K M . 2010. Charge localization in [112] Si/Ge and Ge/Si core-shell nanowires. Journal of Physics D-Applied Physics. 43:275404. abstract
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Yao Y X; Wang C Z; Ho K M . 2010. Chemical bonding analysis for solid-state systems using intrinsic oriented quasiatomic minimal-basis-set orbitals. Physical Review B. 81:235119. abstract
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Qin W; Lu W C; Zang Q J; Zhao L Z; Chen G J; Wang C Z; Ho K M . 2010. Geometric structures of Ge-n (n=34-39) clusters. Journal of Chemical Physics. 132:214509. abstract
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Solontsov A; Antropov V P . 2010. Effects of spin fluctuations and anomalous thermal expansion of delta-Pu. Physical Review B. 81:214402. abstract
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Lee G D; Wang C Z; Yoon E; Hwang N M; Ho K M . 2010. Reconstruction and evaporation at graphene nanoribbon edges. Physical Review B. 81:195419. abstract
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Solontsov A; Antropov V P . 2010. Phenomenological model of longitudinal spin fluctuations in itinerant antiferromagnets. Physical Review B. 81:104403. abstract
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Wu S Q; Wang C Z; Zhu Z Z; Ho K M . 2010. Structural and dynamical heterogeneity in molten Si-rich oxides. Applied Physics Letters. 96:043121. abstract
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Ji M; Wang C Z; Ho K M; Adhikari S; Hebert K R . 2010. Statistical model of defects in Al-H system. Physical Review B. 81:024105. abstract
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