Extension of the D3 dispersion coefficient model
作者： Eike Caldeweyher , Christoph Bannwarth , Stefan Grimme
DOI: 10.1063/1.4993215
关键词: Interpolation 、 Density functional theory 、 Chemistry 、 Dispersion (optics) 、 Charge (physics) 、 Quantum mechanics 、 Electronic density 、 Partial charge 、 Computation 、 Statistical physics 、 Atom
摘要: … AD Becke and ER Johnson, “Exchange-hole dipole moment … AD Becke and ER Johnson, “A density-functional model of … of selected wave function and density functional methods for …
scitation.org
harvard.edu
sci-hub.se 参考文章(59)
Per Hyldgaard, Bengt I. Lundqvist, T. Thonhauser, Kristian Berland, Elsebeth Schröder, Kyuho Lee, Valentino R. Cooper, van der Waals forces in density functional theory: The vdW-DF method arXiv: Materials Science. ,(2014) , 10.1088/0034-4885/78/6/066501
R. S. Mulliken, Electronic Population Analysis on LCAO–MO Molecular Wave Functions. II. Overlap Populations, Bond Orders, and Covalent Bond Energies The Journal of Chemical Physics. ,vol. 23, pp. 1841- 1846 ,(1955) , 10.1063/1.1740589
Stephan N. Steinmann, Clemence Corminboeuf, A System-Dependent Density-Based Dispersion Correction Journal of Chemical Theory and Computation. ,vol. 6, pp. 1990- 2001 ,(2010) , 10.1021/CT1001494
M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, B. I. Lundqvist, Erratum: Van der Waals Density Functional for General Geometries [Phys. Rev. Lett. 92, 246401 (2004)] Physical Review Letters. ,vol. 95, pp. 109902- ,(2005) , 10.1103/PHYSREVLETT.95.109902
Yang, Haibo Yu, Darrin York, Qiang Cui, Marcus Elstner, Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method: Third-Order Expansion of the Density Functional Theory Total Energy and Introduction of a Modified Effective Coulomb Interaction Journal of Physical Chemistry A. ,vol. 111, pp. 10861- 10873 ,(2007) , 10.1021/JP074167R
Axel D. Becke, Erin R. Johnson, Exchange-hole dipole moment and the dispersion interaction: high-order dispersion coefficients. Journal of Chemical Physics. ,vol. 124, pp. 014104- 014104 ,(2006) , 10.1063/1.2139668
Erin R. Johnson, Dependence of dispersion coefficients on atomic environment. Journal of Chemical Physics. ,vol. 135, pp. 234109- 234109 ,(2011) , 10.1063/1.3670015
M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, B. I. Lundqvist, Van der Waals Density Functional for General Geometries Physical Review Letters. ,vol. 92, pp. 246401- ,(2004) , 10.1103/PHYSREVLETT.92.246401
Stephan N. Steinmann, Clemence Corminboeuf, Comprehensive Benchmarking of a Density-Dependent Dispersion Correction. Journal of Chemical Theory and Computation. ,vol. 7, pp. 3567- 3577 ,(2011) , 10.1021/CT200602X
Carlo Adamo, Vincenzo Barone, Toward reliable density functional methods without adjustable parameters: The PBE0 model Journal of Chemical Physics. ,vol. 110, pp. 6158- 6170 ,(1999) , 10.1063/1.478522