Computationally efficient double hybrid density functional theory using dual basis methods

TL;DR

This paper demonstrates that dual basis methods significantly reduce computational costs in double hybrid density functional theory calculations while maintaining high accuracy for conformational and noncovalent interaction energies.

Contribution

It applies dual basis methods to double hybrid density functionals, showing they are computationally efficient and accurate for conformational and noncovalent energy calculations.

Findings

Dual basis methods match conventional accuracy.

Significant reduction in computational cost.

Effective for conformational and noncovalent energies.

Abstract

We examine the application of the recently developed dual basis methods of Head-Gordon and co-workers to double hybrid density functional computations. Using the B2-PLYP, B2GP-PLYP, DSD-BLYP and DSD-PBEP86 density functionals, we assess the performance of dual basis methods for the calculation of conformational energy changes in C$_4$-C$_7$ alkanes and for the S22 set of noncovalent interaction energies. The dual basis methods, combined with resolution-of-the-identity second-order M{\o}ller-Plesset theory, are shown to give results in excellent agreement with conventional methods at a much reduced computational cost.