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 J . 2013. Least square based method for obtaining one-particle spectral functions from temperature Green functions. Computer Physics Communications. 184:367-373. abstract
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Xu C; Biswas R; Ho K M . 2013. Enhanced light emission in semiconductor nanowire arrays. Optics Communications. 287:250-253. abstract
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Ke L Q; van Schilfgaarde M; Antropov V . 2012. Doping-induced metallicity and coexistence of magnetic subsystems in K2Fe4+xSe5. Solid State Communications. 152:1846-1849. abstract
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Zhao L Z; Lu W C; Qin W; Zang Q J; Wang C Z; Ho K M . 2012. Endohedral cage and layered structures of Al-46. Chemical Physics Letters. 549:44-50. abstract
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Solontsov A; Antropov V P . 2012. Non-linear spin fluctuations and phase transitions in itinerant electron magnets: CMR manganites. Journal of Magnetism and Magnetic Materials. 324:3613-3614. abstract
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Yao Y X; Wang C Z; Ho K M . 2012. The benchmark of gutzwiller density functional theory in hydrogen systems (vol 112, pg 240, 2012). International Journal of Quantum Chemistry. 112:2766-2766. abstract
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Ke L Q; van Schilfgaarde M; Antropov V . 2012. Spin excitations in K2Fe4+xSe5: Linear response approach. Physical Review B. 86:020402. abstract
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Nguyen M C; Zhao X; Ji M; Wang C Z; Harmon B; Ho K M . 2012. Atomic structure and magnetic properties of Fe1-xCox alloys. Journal of Applied Physics. 111:07e338. abstract
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Wang Z H; de Lange G; Riste D; Hanson R; Dobrovitski V V . 2012. Comparison of dynamical decoupling protocols for a nitrogen-vacancy center in diamond. Physical Review B. 85:155204. abstract
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de Lange G; van der Sar T; Blok M; Wang Z H; Dobrovitski V; Hanson R . 2012. Controlling the quantum dynamics of a mesoscopic spin bath in diamond. Scientific Reports. 2:382. abstract
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