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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Liu C; Lee Y; Palczewski A D; Yan J Q; Kondo T; Harmon B N; McCallum R W; Lograsso T A; Kaminski A . 2010. Surface-driven electronic structure in LaFeAsO studied by angle-resolved photoemission spectroscopy. Physical Review B. 82:075135. abstract
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Dobrovitski V V; de Lange G; Riste D; Hanson R . 2010. Bootstrap Tomography of the Pulses for Quantum Control. Physical Review Letters. 105:077601. abstract
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Cywinski L; Dobrovitski V V; Das Sarma S . 2010. Spin echo decay at low magnetic fields in a nuclear spin bath. Physical Review B. 82:035315. abstract
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Liu X J; Wang C Z; Hupalo M; Yao Y X; Tringides M C; Lu W C; Ho K M . 2010. Adsorption and growth morphology of rare-earth metals on graphene studied by ab initio calculations and scanning tunneling microscopy. Physical Review B. 82:245408. abstract
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Li X P; Lu W C; Wang C Z; Ho K M . 2010. Structures of Pb-n (n=21-30) clusters from first-principles calculations. Journal of Physics-Condensed Matter. 22:465501. abstract
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Fang X W; Wang C Z; Yao Y X; Ding Z J; Ho K M . 2010. Atomistic cluster alignment method for local order mining in liquids and glasses. Physical Review B. 82:184204. abstract
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Meinzer N; Ruther M; Linden S; Soukoulis C M; Khitrova G; Hendrickson J; Olitzky J D; Gibbs H M; Wegener M . 2010. Arrays of Ag split-ring resonators coupled to InGaAs single-quantum-well gain. Optics Express. 18:24140-24151. abstract
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de Lange G; Wang Z H; Riste D; Dobrovitski V V; Hanson R . 2010. Universal Dynamical Decoupling of a Single Solid-State Spin from a Spin Bath. Science. 330:60-63. abstract
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Zhang G P; Qin Z J . 2010. Crossover of the conductivity of zigzag graphene nanoribbon connected by normal metal contacts. Physics Letters A. 374:4140-4143. abstract
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Ji M; Wang C Z; Ho K M . 2010. Comparing efficiencies of genetic and minima hopping algorithms for crystal structure prediction. Physical Chemistry Chemical Physics. 12:11617-11623. abstract
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