Exploratory Development of Theoretical Methods

Personnel

Project Leader(s):
Cai-Zhuang Wang

Principal Investigators:
Vladimir Antropov, Viatcheslav Dobrovitski, Kai-Ming Ho, Costas Soukoulis, 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

Previous ImageNext Image

Publications

2013
Liu N; Zheng Z Q; Yao Y X; Zhang G P; Lu N; Li P J; Wang C Z; Ho K M . 2013. Fine band gap modulation effects of aGNRs by an organic functional group: a first-principles study. Journal of Physics D-Applied Physics. 46:235101. abstract
Export: Tagged BibTex

Xie H; Lu W C; Zhang W; Qin P H; Wang C Z; Ho K M . 2013. Electronic and magnetic properties of triangular graphene nanoflakes embedded in fluorographene. Chemical Physics Letters. 572:48-52. abstract
Export: Tagged BibTex

Hu X H; Yang J; Zi J; Chan C T; Ho K M . 2013. Experimental Observation of Negative Effective Gravity in Water Waves. Scientific Reports. 3:1916. abstract
Export: Tagged BibTex

Toyli D M; de las Casas C F; Christle D J; Dobrovitski V V; Awschalom D D . 2013. Fluorescence thermometry enhanced by the quantum coherence of single spins in diamond. Proceedings of the National Academy of Sciences of the United States of America. 110:8417-8421. abstract
Export: Tagged BibTex

Falk A L; Buckley B B; Calusine G; Koehl W F; Dobrovitski V V; Politi A; Zorman C A; Feng P X L; Awschalom D D . 2013. Polytype control of spin qubits in silicon carbide. Nature Communications. 4:1819. abstract
Export: Tagged BibTex

Lee G D; Yoon E; Wang C Z; Ho K M . 2013. Atomistic processes of grain boundary motion and annihilation in graphene. Journal of Physics-Condensed Matter. 25:155301. abstract
Export: Tagged BibTex

Lee G D; Yoon E; Wang C Z; Ho K M . 2013. Atomistic processes of grain boundary motion and annihilation in graphene. Journal of Physics-Condensed Matter. 25:155301. abstract
Export: Tagged BibTex

Liu N; Lu N; Yao Y X; Zhang G P; Wang C Z; Ho K M . 2013. Cross-sectional aspect ratio modulated electronic properties in Si/Ge core/shell nanowires. Journal of Physics D-Applied Physics. 46:135302. abstract
Export: Tagged BibTex

Zhang G P; Liu X J; Wang C Z; Yao Y X; Zhang J; Ho K M . 2013. Electronic and spin transport properties of graphene nanoribbon mediated by metal adatoms: a study by the QUAMBO-NEGF approach. Journal of Physics-Condensed Matter. 25:105302. abstract
Export: Tagged BibTex

Sichkar S M; Antonov V N; Antropov V P . 2013. Comparative study of the electronic structure, phonon spectra, and electron-phonon interaction of ZrB2 and TiB2. Physical Review B. 87:064305. abstract
Export: Tagged BibTex