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

2014
Nguyen M C; Zhao X; Wang Y G; Wang C Z; Ho K M . 2014. Genetic algorithm prediction of crystal structure of metastable Si-IX phase. Solid State Communications. 182:14-16. abstract
Export: Tagged BibTex

Wu S Q; Ji M; Wang C Z; Nguyen M C; Zhao X; Umemoto K; Wentzcovitch R M; Ho K M . 2014. An adaptive genetic algorithm for crystal structure prediction. Journal of Physics-Condensed Matter. 26:035402. abstract
Export: Tagged BibTex

Yao Y X; Liu J; Wang C Z; Ho K M . 2014. Correlation matrix renormalization approximation for total-energy calculations of correlated electron systems. Physical Review B. 89:045131. abstract
Export: Tagged BibTex

Dhaka R S; Jiang R; Ran S; Bud'ko S L; Canfield P C; Harmon B N; Kaminski A; Tomic M; Valenti R; Lee Y B . 2014. Dramatic changes in the electronic structure upon transition to the collapsed tetragonal phase in CaFe2As2. Physical Review B. 89:020511. abstract
Export: Tagged BibTex

2013
Lei H P; Wang C Z; Yao Y X; Wang Y G; Hupalo M; McDougall D; Tringides M; Ho K M . 2013. Strain effect on the adsorption, diffusion, and molecular dissociation of hydrogen on Mg (0001) surface. Journal of Chemical Physics. 139:224702. abstract
Export: Tagged BibTex

Zhao X; Nguyen M C; Wang C Z; Ho K M . 2013. Structures and stabilities of alkaline earth metal peroxides XO2 (X = Ca, Be, Mg) studied by a genetic algorithm. RSC Advances. 3:22135-22139. abstract
Export: Tagged BibTex

Lanata N; Yao Y X; Wang C Z; Ho K M; Schmalian J; Haule K; Kotliar G . 2013. gamma-alpha Isostructural Transition in Cerium. Physical Review Letters. 111:196801. abstract
Export: Tagged BibTex

Lee W J; Chang J G; Yang A C; Wang Y T; Su W S; Wang C Z; Ho K M . 2013. Influence of oriented topological defects on the mechanical properties of carbon nanotube heterojunctions. Journal of Applied Physics. 114:144306. abstract
Export: Tagged BibTex

Nguyen M C; Choi J H; Zhao X; Wang C Z; Zhang Z; Ho K M . 2013. New Layered Structures of Cuprous Chalcogenides as Thin Film Solar Cell Materials: Cu2Te and Cu2Se. Physical Review Letters. 111:165502. abstract
Export: Tagged BibTex

Nguyen M C; Choi J H; Zhao X; Wang C Z; Zhang Z; Ho K M . 2013. New Layered Structures of Cuprous Chalcogenides as Thin Film Solar Cell Materials: Cu2Te and Cu2Se. Physical Review Letters. 111:165502. abstract
Export: Tagged BibTex