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Density functional theory without the Born–Oppenheimer approximation. II. Green function techniques

✍ Scribed by Y. Shigeta; H. Nagao; K. Nishikawa; K. Yamaguchi

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
362 KB
Volume
75
Category
Article
ISSN
0020-7608

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✦ Synopsis

We have proposed a numerical scheme for the non᎐Born-Oppenheimer density functional calculation based upon the Green function techniques within the GW approximation for evaluating molecular properties in the full quantum mechanical treatment. We numerically calculate the physical properties of individual motion in the hydrogen molecule and the muon molecule by means of this method and discuss the isotope effect on the properties in relation to correlation effects. An applicability of the Ž . present method to cooperative electron᎐proton transfer CEPT systems is also discussed in comparison with the path-integral centroid methods.

📜 SIMILAR VOLUMES

Density functional theory without the Bo
Density functional theory without the Born–Oppenheimer approximation and its application
✍ Y. Shigeta; H. Takahashi; S. Yamanaka; M. Mitani; H. Nagao; K. Yamaguchi 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 339 KB 👁 2 views

A procedure for the calculation of molecular properties in the full quantum mechanical treatment is presented. We formulate the non-Born᎐Oppenheimer density functional theory and propose its numerical scheme. We numerically calculate Ž . the energy, particle densities, interparticle distance, and hy