Nonlocal van der Waals density functional: The simpler the better

Details Nonlocal van der Waals density functional: The simpler the better Nonlocal van der Waals density functional: The simpler the better

2010-09-07

arxiv.org/abs/1009.1421v2

J. Chem. Phys. 133, 244103 (2010)

Physics

Chemical Physics

Scientific paper

10.1063/1.3521275

We devise a nonlocal correlation energy functional that describes the entire range of dispersion interactions in a seamless fashion using only the electron density as input. The new functional is considerably simpler than its predecessors of a similar type. The functional has a tractable and robust analytic form that lends itself to efficient self-consistent implementation. When paired with an appropriate exchange functional, our nonlocal correlation model yields accurate interaction energies of weakly-bound complexes, not only near the energy minima but also far from equilibrium. Our model exhibits an outstanding precision at predicting equilibrium intermonomer separations in van der Waals complexes. It also gives accurate covalent bond lengths and atomization energies. Hence the functional proposed in this work is a computationally inexpensive electronic structure tool of broad applicability.

Affiliated with

Also associated with

No associations

Rating

Nonlocal van der Waals density functional: The simpler the better does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Nonlocal van der Waals density functional: The simpler the better, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Nonlocal van der Waals density functional: The simpler the better will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-31488