Nonlocal van der Waals density functional: The simpler the better

Nonlocal van der Waals density functional: The simpler the better

25 October 2018 | Oleg A. Vydrov and Troy Van Voorhis
The authors propose a nonlocal van der Waals density functional that accurately describes dispersion interactions using only the electron density as input. This new functional is simpler and more computationally efficient than its predecessors, yet it maintains high accuracy in predicting interaction energies of weakly-bound complexes. The functional is derived to have a tractable analytic form, making it suitable for efficient self-consistent implementation. When combined with an appropriate exchange functional, the nonlocal correlation model yields accurate predictions of equilibrium intermonomer separations, covalent bond lengths, and atomization energies in van der Waals complexes. The functional is implemented in the Q-CHEM software package and compared to another recent nonlocal van der Waals functional, vdW-DF2, showing superior performance in benchmark tests. The authors also discuss the flexibility of the functional through adjustable parameters and its potential for use with different exchange functionals. Overall, the proposed functional is a computationally inexpensive and broadly applicable tool for electronic structure calculations.The authors propose a nonlocal van der Waals density functional that accurately describes dispersion interactions using only the electron density as input. This new functional is simpler and more computationally efficient than its predecessors, yet it maintains high accuracy in predicting interaction energies of weakly-bound complexes. The functional is derived to have a tractable analytic form, making it suitable for efficient self-consistent implementation. When combined with an appropriate exchange functional, the nonlocal correlation model yields accurate predictions of equilibrium intermonomer separations, covalent bond lengths, and atomization energies in van der Waals complexes. The functional is implemented in the Q-CHEM software package and compared to another recent nonlocal van der Waals functional, vdW-DF2, showing superior performance in benchmark tests. The authors also discuss the flexibility of the functional through adjustable parameters and its potential for use with different exchange functionals. Overall, the proposed functional is a computationally inexpensive and broadly applicable tool for electronic structure calculations.
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