Norm 保存型擬 potential

第一原理擬 potential (the 擬 potential that was made without depending on experience) that was devised as for the norm 保存型擬 potential (norm ほぞんがたぎ potential, Norm-conserving pseudopotential) in 1979 by Hamann [1]. I came to be generally used after the article that I placed the table of the parameter for 擬 potential making from hydrogen to plutonium in by Bachelet in 1982 appeared [2]. I say the norm 保存擬 potential (norm ほぞんぎ potential).

When the calculation technique that was in an electronic state by the norm 保存型擬 potential + plane wave base demanded power to act between atoms, was convenient (being easy to evade a problem of an indication method of the power being relatively easy and the Pulay revision); collected it, and the car Paris Nero method appeared in 1985; approximately without exception this norm 保存型擬 potential is used in using the technique at first, and will be used in more study scenes.

Norm 保存型擬 potential [3] optimized in 1990 by Rappe was devised. With the number of less plane wave bases, the calculation of the good electronic state of the precision is enabled when I use this optimized norm 保存型擬 potential.

The characteristic of the norm 保存型擬 potential is made based on a condition that a norm of electronic 擬波動関数 in the cutting radius accords with the norm of the true wave function (origin of the name). I can give the electrostatic potential that the valence electron in the cutting radius creates definitely, and a value of logarithm differential calculus of 擬波動関数 of the atom and the logarithm differential calculus of the true wave function and the energy dependence in this way agree to the first of the energy again. As a result, precision is good for molecules and a solid and can apply 擬 potential made about a lone atom (expensive trans ferrabooby tea).

Condition of the norm 保存擬 potential making

• 擬 potential and 擬波動関数 accord with potential and the wave function (true wave function) of the atom (they assume a solitary atom as follows) than a cutting radius in the outside
• At a cutting radius, the above fits it smoothly (it affects 擬波動関数 on the cutting radius, agreement of the logarithm differential calculus of the wave function of the atom, trans ferrabooby T)
• In a cutting radius, 擬波動関数, the norm of the wave function of the atom accord
• 擬波動関数 does not have gnarl (node)
• Energy eigenvalue by the 擬 potential accords with the energy eigenvalue of the atom

(*) Furthermore, there is ultra software 擬 potential (this is not a norm preservation type) as the 第一原理擬 potential that is computability in less plane wave bases.

References

• [1] D. R. Hamann, M. Schlüter and C. Chiang, Phys. Rev. Lett., 43 (1979) 1494.
• [2] G. B. Bachelet, D. R. Hamann and M. Schlüter, Phys. Rev. B26 (1982) 4199.
• [3] A. M. Rappe, K. M. Rabe, E. Kaxiras and J. D. Joannopoulos, Phys. Rev. B41 (1990) 1227.

For 最適化擬 potential "N. Troullier and J. L. Martins, Solid State Commun., 74, (1990) 613, and Phys. Rev. B43 (1991) 1993" is well used のものが.

Allied item

• Partial inner husk revision
• Kleinman-Bylander approximation
• Trans ferrabooby tea

• 擬 potential
• Ultimate cause band calculation

It is acquired by "https://ja.wikipedia.org/w/index.php?title= norm 保存型擬 potential &oldid=62586052"

This article is taken from the Japanese Wikipedia Norm 保存型擬 potential

This article is distributed by cc-by-sa or GFDL license in accordance with the provisions of Wikipedia.

Wikipedia and Tranpedia does not guarantee the accuracy of this document. See our disclaimer for more information.

In addition, Tranpedia is simply not responsible for any show is only by translating the writings of foreign licenses that are compatible with CC-BY-SA license information.