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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

2009
Gu R Y; Antropov V P . 2009. Quantum spin effects and magnetic short-range order above the Curie temperature. Physical Review B. 80:214405. abstract
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Qin W; Lu W C; Zhao L Z; Zang Q J; Wang C Z; Ho K M . 2009. Stabilities and fragmentation energies of Si-n clusters (n=2-33). Journal of Physics-Condensed Matter. 21:455501. abstract
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Kim J B; Lu Y H; Cho M H; Lee Y P; Rhee J Y; Lee J H; Ho K M . 2009. Diffracted magneto-optical Kerr effect of a Ni magnetic grating. Journal of Applied Physics. 106:-. abstract
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Zhang J; Wang C Z; Ho K M . 2009. Finding the low-energy structures of Si[001] symmetric tilted grain boundaries with a genetic algorithm. Physical Review B. 80:174102. abstract
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Zhang W X; Cappellaro P; Antler N; Pepper B; Cory D G; Dobrovitski V V; Ramanathan C; Viola L . 2009. NMR multiple quantum coherences in quasi-one-dimensional spin systems: Comparison with ideal spin-chain dynamics. Physical Review A. 80:052323. abstract
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Sheehy D E; Schmalian J . 2009. Optical transparency of graphene as determined by the fine-structure constant. Physical Review B. 80:193411. abstract
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Qin W; Lu W C; Zhao L Z; Zang Q J; Chen G J; Wang C Z; Ho K M . 2009. Platelike structures of semiconductor clusters Ge-n (n=40-44). Journal of Chemical Physics. 131:124507. abstract
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Muller M; Schmalian J; Fritz L . 2009. Graphene: A Nearly Perfect Fluid. Physical Review Letters. 103:025301. abstract
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Dzero M; Schmalian J; Wolynes P G . 2009. Replica theory for fluctuations of the activation barriers in glassy systems. Physical Review B. 80:024204. abstract
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Dobrovitski V V; Feiguin A E; Hanson R; Awschalom D D . 2009. Decay of Rabi Oscillations by Dipolar-Coupled Dynamical Spin Environments. Physical Review Letters. 102:237601. abstract
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