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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Hupalo M; Liu X J; Wang C Z; Lu W C; Yao Y X; Ho K M; Tringides M C . 2011. Metal Nanostructure Formation on Graphene: Weak versus Strong Bonding. Advanced Materials. 23:2082-2087. abstract
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Liu C; Lee Y; Kondo T; Mun E D; Caudle M; Harmon B N; Bud'ko S L; Canfield P C; Kaminski A . 2011. Metallic surface electronic state in half-Heusler compounds RPtBi (R = Lu, Dy, Gd). Physical Review B. 83:205133. abstract
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Antropov V P; Solontsov A . 2011. The influence of quantum spin fluctuations on magnetic instability. Journal of Applied Physics. 109:07E116. abstract
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Qin W; Zang Q J; Lu W C; Wang C Z; Ho K M . 2011. Comparison of Si-n(+) and Ge-n(+)(n=2-15) Cationic Structures. Chemical Research in Chinese Universities. 27:313-317. abstract
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Zhang G P; Wang C Z; Ho K M . 2011. Andreev reflection and momentum filtering in quantum-wire/superconductive-graphene/quantum-wire junction. Physics Letters A. 375:1043-1047. abstract
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Fernandes R M; Schmalian J . 2011. Complex Critical Exponents for Percolation Transitions in Josephson-Junction Arrays, Antiferromagnets, and Interacting Bosons. Physical Review Letters. 106:067004. abstract
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Li Q X; Lu W C; Zang Q J; Zhao L Z; Wang C Z; Ho K M . 2011. Carbon-rich C9Sin (n=1-5) clusters from ab initio calculations. Computational and Theoretical Chemistry. 963:439-447. abstract
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de Lange G; Riste D; Dobrovitski V V; Hanson R . 2011. Single-Spin Magnetometry with Multipulse Sensing Sequences. Physical Review Letters. 106:080802. abstract
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Zhang G P; Fang X W; Yao Y X; Wang C Z; Ding Z J; Ho K M . 2011. Electronic structure and transport of a carbon chain between graphene nanoribbon leads. Journal of Physics-Condensed Matter. 23:025302. abstract
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Hebert K R; Ai J H; Stafford G R; Ho K M; Wang C Z . 2011. Vacancy defects in aluminum formed during aqueous dissolution. Electrochimica Acta. 56:1806-1809. abstract
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