Efficient implementation of a van der Waals density functional: application to double-wall carbon nanotubes.

By Guillermo Román-Pérez, J. Soler. Physical Review Letters, 2008

1,224 citations recorded by the source corpus.

We present an efficient implementation of the van der Waals density functional of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)], which expresses the nonlocal correlation energy as a double spatial integral. We factorize the integration kernel and use fast Fourier transforms to evaluate the self-consistent potential, total energy, and atomic forces, in O(NlogN) operations. The resulting overhead, for medium and large systems, is a small fraction of the total computational cost, representing a dramatic speedup over the O(N(2)) evaluation of the double integral. This opens the realm of first-principles simulations to the large systems of interest in soft matter and biomolecular problems. We apply the method to calculate the binding energies and the barriers for relative translation and rotation in double-wall carbon nanotubes.

Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry, Spectroscopy

View Paper: https://www.semanticscholar.org/paper/68060b7c5f2e605e35dcdfd9d5351a8870efc9df

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atomic and Molecular Physics, and Optics

1. Kristian Sommer Thygesen
2. T. Thonhauser
3. Gian-Marco Rignanese
4. Pragya Verma
5. Kyuho Lee
6. Elsebeth Schröder
7. B. Lundqvist
8. Kristian Berland

In Materials Chemistry

1. A. Castellanos-Gómez
2. G. Steele
3. Herre S. J. van der Zant
4. Jens K. Nørskov
5. M. Buscema
6. Gian-Marco Rignanese
7. Kristian Sommer Thygesen
8. Bjørk Hammer

In Spectroscopy

1. Michiel J. van Setten
2. Donald G. Truhlar
3. Valentino R. Cooper
4. Kristian Berland
5. Matthieu J. Verstraete
6. Xavier Gonze
7. Gian-Marco Rignanese
8. Per Hyldgaard

Citations in the corpus

• van der Waals forces in density functional theory: a review of the vdW-DF method (2014, methodology): “20 This bottle-neck was overcome by Román-Pérez and Soler, who rewrote E n [ ] c as an integral convolution using splines [212].”
• Status and Challenges of Density Functional Theory (2020, background): “Any local functional may be augmented with nonlocal elements, the most common of which are nonlocal HF exchange (which has already been discussed), nonlocal orbital-dependent correlation [24,25], nonlocal density-dependent correlation [26], or so-called rung-3.”