Exploratory Development of Theoretical Methods
Personnel
Project Leader(s):
Cai-Zhuang Wang
Principal Investigators:
Vladimir Antropov, Viatcheslav Dobrovitski, Bruce Harmon, Kai-Ming Ho, Cai-Zhuang Wang,
Overview
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.
Highlights
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Publications
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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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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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