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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Wang Z H; Dobrovitski V V . 2011. Aperiodic dynamical decoupling sequences in the presence of pulse errors. Journal of Physics B-Atomic Molecular and Optical Physics. 44:154004. abstract
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Khodjasteh K; Dobrovitski V V; Viola L . 2011. Pointer states via engineered dissipation. Physical Review A. 84:022336. abstract
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Wang Z H; Dobrovitski V V . 2011. Time-optimal rotation of a spin 1/2: Application to the NV center spin in diamond. Physical Review B. 84:045303. abstract
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Zhang J H; Wang C Z; Zhu Z Z; Dobrovitski V V . 2011. Vibrational modes and lattice distortion of a nitrogen-vacancy center in diamond from first-principles calculations. Physical Review B. 84:035211. abstract
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Yao Y X; Wang C Z; Ho K M . 2011. Including many-body screening into self-consistent calculations: Tight-binding model studies with the Gutzwiller approximation. Physical Review B. 83:245139. abstract
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Fang A A; Huang Z X; Koschny T; Soukoulis C M . 2011. Overcoming the losses of a split ring resonator array with gain. Optics Express. 19:12688-12699. abstract
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Liu X J; Lu W C; Wang C Z; Ho K M . 2011. Energetic and fragmentation stability of water clusters (H2O)(n), n=2-30. Chemical Physics Letters. 508:270-275. abstract
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Zhang J; Lu W C; Zang Q J; Zhao L Z; Wang C Z; Ho K M . 2011. An ab initio calculation study of silicon and carbon binary clusters C7Sin (n=1-7). Journal of Physics-Condensed Matter. 23:205305. abstract
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Wu S Q; Umemoto K; Ji M; Wang C Z; Ho K M; Wentzcovitch R M . 2011. Identification of post-pyrite phase transitions in SiO2 by a genetic algorithm. Physical Review B. 83:184102. abstract
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Zhao L Z; Su W S; Lu W C; Wang C Z; Ho K M . 2011. Competitive Diamond-Like and Endohedral Fullerene Structures of Si-70. Journal of Computational Chemistry. 32:1271-1278. abstract
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