Method of Car-Parrinello Molecular Dynamics Calculations with Conservation of Total Energy

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概要

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• A method is presented to carry out molecular dyxaanaics calculations witlt tlae op-timized electron configvuration at each timne step and with tlae conservation of tlae totalenergy of tlae system of atc>ms. Although an example of calculations wit1?in the tig1?t-bindizag approximation is )cresented, the method can also be used in ab initio calcula-Lions. A method to obtaiut each eigenstate of the one-eleetron ltamiltonian by the useof the steepest-desceu?t equation of motion is also presettted. Moreover, a feature ofthe flow of the electron configuration in the configuratio?x space wltich is governed bythe steepest-descent equation of motion is discussed.

• 社団法人日本物理学会の論文
• 1992-09-15

著者

• Sakamoto Yoshifumi

  Institute For Solid State Physics University Of Tokyo

関連論文

• Lattice Gas Model of Si(111)
• Method of Car-Parrinello Molecular Dynamics Calculations with Conservation of Total Energy

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