A natural orbital analysis of the long range behavior of chemical bonding and van der Waals interaction in singlet H2: The issue of zero natural orbital occupation numbers

2013 ◽  
Vol 138 (16) ◽  
pp. 164105 ◽  
Author(s):  
X. W. Sheng ◽  
Ł. M. Mentel ◽  
O. V. Gritsenko ◽  
E. J. Baerends
Keyword(s):  
Long Range ◽  
Chemical Bonding ◽  
Van Der Waals ◽  
Van Der Waals Interaction ◽  
Natural Orbital ◽  
Occupation Numbers ◽  
Orbital Occupation ◽  
Orbital Analysis

Large excitonic effect on van der Waals interaction between two-dimensional semiconductors

Nanoscale ◽  
2020 ◽  
Vol 12 (23) ◽  
pp. 12639-12646
Author(s):  
Jiabao Yang ◽  
Xiaofei Liu ◽  
Wanlin Guo
Keyword(s):  
Long Range ◽  
Van Der Waals ◽  
Van Der Waals Interaction ◽  
Two Dimensional ◽  
Electron Hole ◽  
Excitonic Effect ◽  
Hole Interaction

Electron–hole interaction has an exceptionally large effect on the long-range van der Waals energy between two-dimensional semiconductors.

LONG-RANGE VAN DER WAALS INTERACTION

2013 ◽  
Vol 27 (18) ◽  
pp. 1330011 ◽  
Author(s):  
JIANMIN TAO ◽  
JOHN P. PERDEW ◽  
ADRIENN RUZSINSZKY
Keyword(s):  
Computational Chemistry ◽  
Long Range ◽  
Materials Science ◽  
Van Der Waals ◽  
Higher Order ◽  
Van Der Waals Interaction ◽  
Many Body ◽  
Body Effect ◽  
Charge Fluctuations ◽  
Fundamental Understanding

Van der Waals interaction is an elusive many-body effect arising from instantaneous charge fluctuations. Fundamental understanding of this effect plays an important role in computational chemistry, physics and materials science. In this article, recent advances in the evaluation of van der Waals coefficients, in particular the higher-order ones, are reviewed.

Adsorption of Alq3on Mg(001) surface: Role of chemical bonding, molecular distortion, and van der Waals interaction

2011 ◽  
Vol 83 (23) ◽  
Author(s):  
Susumu Yanagisawa ◽  
Ikutaro Hamada ◽  
Kyuho Lee ◽  
David C. Langreth ◽  
Yoshitada Morikawa
Keyword(s):  
Chemical Bonding ◽  
Van Der Waals ◽  
Van Der Waals Interaction
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