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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
Yao Y X; Wang C Z; Zhang G P; Ji M; Ho K M . 2009. A first-principles divide-and-conquer approach for electronic structure of large systems and its application to graphene nanoribbons. Journal of Physics-Condensed Matter. 21:235501. abstract
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Li X P; Lu W C; Zang Q J; Chen G J; Wang C Z; Ho K M . 2009. Structures and Stabilities of Pb-n (n <= 20) Clusters. Journal of Physical Chemistry A. 113:6217-6221. abstract
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Ye Z; Hu X H; Li M; Ho K M; Cao J R; Miyawaki M . 2009. Localized optical orbital approach to study localized states of light in photonic crystals. Physical Review B. 80:035111. abstract
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Zhang W; Lu W C; Zang Q J; Wang C Z; Ho K M . 2009. Bulklike structures for medium-sized Al-n (n=31-40) clusters. Journal of Chemical Physics. 130:144701. abstract
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Ren W; Wang C Z; Ho K M; Chan C T . 2009. Transport in a metallic nanotube at finite temperature. Physical Review B. 79:161404. abstract
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Samolyuk G D; Antropov V P . 2009. Character of magnetic instabilities in CaFe2As2. Physical Review B. 79:052505. abstract
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Ciobanu C V; Wang C Z; Ho K M . 2009. Global Optimization of 2-Dimensional Nanoscale Structures: A Brief Review. Materials and Manufacturing Processes. 24:109-118. abstract
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2008
Chuang F C; Hsu C H; Wang C Z; Ho K M . 2008. Atomic and electronic structures of Ag/Si(111)-c(12x2) surface: A first-principles study. Physical Review B. 78:245418. abstract
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Qian X F; Li J; Qi L; Wang C Z; Chan T L; Yao Y X; Ho K M; Yip S . 2008. Quasiatomic orbitals for ab initio tight-binding analysis. Physical Review B. 78:245112. abstract
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Fernandes R M; Schmalian J; Westfahl H . 2008. Conductivity of electronic liquid-crystalline mesophases. Physical Review B. 78:184201. abstract
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