Augmented Orbital Minimization Method for Linear Scaling Electronic Structure Calculations(Condensed matter: electronic structure and electrical, magnetic, and optical properties)

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概要

• 論文の詳細を見る

• We present a novel algorithm which can overcome the drawbacks of the conventional linear scaling method with minimal computational overhead. This is achieved by introducing additional constraints, thus eliminating the redundancy of the orbitals. The performance of our algorithm is evaluated in ab initio molecular-dynamics simulations as well as in a model system.

• 社団法人日本物理学会の論文
• 2007-03-15

著者

• Tsuchida Eiji

  Research Institute For Computational Sciences National Institute Of Advanced Industrial Science And

• Tsuchida Eiji

  Research Institute For Computational Sciences Aist

関連論文

• An Efficient Algorithm for Electronic-Structure Calculations
• Acceleration of the First-Principles Calculations with Population Analysis
• Augmented Orbital Minimization Method for Linear Scaling Electronic Structure Calculations(Condensed matter: electronic structure and electrical, magnetic, and optical properties)
• Ab Initio Molecular-Dynamics Simulation of Concentrated Phosphoric Acid(Cross-disciplinary Physics and Related Areas of Science and Technology)

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