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Density functional theory without the Born–Oppenheimer approximation. II. Green function techniques
Author(s) -
Shigeta Y.,
Nagao H.,
Nishikawa K.,
Yamaguchi K.
Publication year - 1999
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1999)75:4/5<875::aid-qua52>3.0.co;2-l
Subject(s) - born–oppenheimer approximation , centroid , path integral formulation , density functional theory , born approximation , proton , quantum , molecule , chemistry , physics , statistical physics , quantum mechanics , electron , mathematics , geometry
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 present method to cooperative electron–proton transfer(CEPT) systems is also discussed in comparison with the path‐integral centroid methods. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 75: 875–883, 1999