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ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal
Narbe Mardirossian1, Martin Head-Gordon1
1Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, USA.
The Journal of Chemical Physics
|June 10, 2016
Summary
A new density functional, ωB97M-V, was developed using combinatorial optimization. This advanced meta-GGA functional demonstrates superior performance across a large dataset compared to existing methods.
Area of Science:
- Computational Chemistry
- Quantum Chemistry
- Materials Science
Background:
- Density functional theory (DFT) is a powerful tool for electronic structure calculations.
- Development of accurate and efficient density functionals is crucial for advancing chemical and materials simulations.
- Existing functionals often face limitations in accuracy or applicability across diverse chemical systems.
Purpose of the Study:
- To present a novel, combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation, named ωB97M-V.
- To rigorously assess the performance and transferability of ωB97M-V against established density functionals.
- To provide guidance on the practical implementation of ωB97M-V by evaluating basis set and integration grid dependencies.
Main Methods:
- Combinatorial optimization was employed to select the optimal 12-parameter functional form from a vast search space (approx. 10^9 candidates).
- The functional was trained on 870 data points and tested on primary (2964 points) and secondary (1152 points) datasets.
- Benchmarking involved comparison with 11 leading density functionals, including M06-2X, ωB97X-D, and MN15.
Main Results:
- ωB97M-V demonstrated superior overall performance across nearly 5000 data points, outperforming all benchmarked density functionals.
- The functional exhibited excellent transferability to systems not included in the training set.
- Basis set and integration grid sensitivity analyses were conducted, offering recommendations for efficient and accurate usage.
Conclusions:
- The developed ωB97M-V functional represents a significant advancement in density functional theory, offering improved accuracy and reliability.
- Its robust performance and transferability make it a valuable tool for a wide range of chemical and materials science applications.
- Recommendations for practical implementation ensure efficient and accurate utilization of ωB97M-V in computational studies.
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