An Efficient Algorithm for Electronic-Structure Calculations

スポンサーリンク

概要

• 論文の詳細を見る

• We show how to adapt the quasi-Newton method to the electronic-structure calculations using systematic basis sets. Our implementation requires less iterations than the conjugate gradient method, while the computational cost per iteration is much lower. The memory usage is also quite modest, thanks to the efficient representation of the approximate Hessian.

• 社団法人日本物理学会の論文
• 2002-01-15

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)

スポンサーリンク