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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van der Sar T; Wang Z H; Blok M S; Bernien H; Taminiau T H; Toyli D M; Lidar D A; Awschalom D D; Hanson R; Dobrovitski V V . 2012. Decoherence-protected quantum gates for a hybrid solid-state spin register. Nature. 484:82-86. abstract
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Li T; Luo L; Hupalo M; Zhang J; Tringides M C; Schmalian J; Wang J . 2012. Femtosecond Population Inversion and Stimulated Emission of Dense Dirac Fermions in Graphene. Physical Review Letters. 108:167401. abstract
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Fuchs G D; Falk A L; Dobrovitski V V; Awschalom D D . 2012. Spin Coherence during Optical Excitation of a Single Nitrogen-Vacancy Center in Diamond. Physical Review Letters. 108:157602. abstract
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Song W; Lu W C; Zang Q J; Wang C Z; Ho K M . 2012. Double icosahedron-based motif of Nin (n=20-30). International Journal of Quantum Chemistry. 112:1717-1724. abstract
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Wang Z H; Zhang W X; Tyryshkin A M; Lyon S A; Ager J W; Haller E E; Dobrovitski V V . 2012. Effect of pulse error accumulation on dynamical decoupling of the electron spins of phosphorus donors in silicon. Physical Review B. 85:085206. 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. International Journal of Quantum Chemistry. 112:240-246. abstract
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Ji M; Umemoto K; Wang C Z; Ho K M; Wentzcovitch R M . 2011. Ultrahigh-pressure phases of H(2)O ice predicted using an adaptive genetic algorithm. Physical Review B. 84:220105. abstract
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Yao Y X; Schmalian J; Wang C Z; Ho K M; Kotliar G . 2011. Comparative study of the electronic and magnetic properties of BaFe(2)As(2) and BaMn(2)As(2) using the Gutzwiller approximation. Physical Review B. 84:245112. abstract
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Song W; Lu W C; Wang C Z; Ho K M . 2011. Magnetic and electronic properties of the nickel clusters Ni(n) (n <= 30). Computational and Theoretical Chemistry. 978:41-46. abstract
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Fang X W; Zhang G P; Yao Y X; Wang C Z; Ding Z J; Ho K M . 2011. Electronic transport in large systems through a QUAMBO-NEGF approach: Application to atomic carbon chains. Physics Letters A. 375:3710-3715. abstract
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