A New-Generation Density Functional

1. An Overview of Modern Density Functional Theory
Igor Ying Zhang, Xin Xu

2. A New Generation of Doubly Hybrid Density Functionals (DHDFs)
Igor Ying Zhang, Xin Xu

3. Benchmarking the Performance of DHDFs for the Main Group Chemistry
Igor Ying Zhang, Xin Xu

4. XYG3 Results for Some Selected Applications
Igor Ying Zhang, Xin Xu

5. Concluding Remarks
Igor Ying Zhang, Xin Xu

Avainsanat: Chemistry, Theoretical and Computational Chemistry, Quantum Physics, Computer Appl. in Life Sciences, Computer Applications in Chemistry