scholarly journals Nonlocal van der Waals Approach Merged with Double-Hybrid Density Functionals: Toward the Accurate Treatment of Noncovalent Interactions

2013 ◽  
Vol 9 (8) ◽  
pp. 3437-3443 ◽  
Author(s):  
Juan Aragó ◽  
Enrique Ortí ◽  
Juan C. Sancho-García
Keyword(s):  
Noncovalent Interactions ◽  
Van Der Waals ◽  
Density Functionals ◽  
Accurate Treatment

scholarly journals Evaluation of van der Waals density functionals for layered materials

2018 ◽  
Vol 2 (3) ◽  
Author(s):  
Sherif Abdulkader Tawfik ◽  
Tim Gould ◽  
Catherine Stampfl ◽  
Michael J. Ford
Keyword(s):  
Van Der Waals ◽  
Layered Materials ◽  
Density Functionals

scholarly journals A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

2017 ◽  
Vol 19 (48) ◽  
pp. 32184-32215 ◽  
Author(s):  
Lars Goerigk ◽  
Andreas Hansen ◽  
Christoph Bauer ◽  
Stephan Ehrlich ◽  
Asim Najibi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Noncovalent Interactions ◽  
Main Group ◽  
Density Functionals ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Benchmark Database ◽  
Electronic Structure Methods

We present the updated and extended GMTKN55 benchmark database for more accurate and extensive energetic evaluation of density functionals and other electronic structure methods with detailed guidelines for method users.

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