Interpretation of van der Waals density functionals
Journal article, 2014

The nonlocal correlation energy in the van der Waals density functional (vdW-DF) method can be interpreted in terms of a coupling of zero-point energies of characteristic modes of semilocal exchange-correlation (xc) holes. These xc holes reflect the internal functional in the framework of the vdW-DF method. We explore the internal xc hole components, showing that they share properties with those of the generalized-gradient approximation. We use these results to illustrate the nonlocality in the vdW-DF description and analyze the vdW-DF formulation of nonlocal correlation.

Author

Per Hyldgaard

Chalmers, Applied Physics, Electronics Material and Systems Laboratory

Kristian Berland

Chalmers, Applied Physics, Electronics Material and Systems Laboratory

Elsebeth Schröder

Chalmers, Microtechnology and Nanoscience (MC2), Quantum Device Physics

Physical Review B - Condensed Matter and Materials Physics

1098-0121 (ISSN)

Vol. 90 7 Art. no. 075148-

Driving Forces

Sustainable development

Areas of Advance

Nanoscience and Nanotechnology (2010-2017)

Energy

Materials Science

Subject Categories

Physical Sciences

Theoretical Chemistry

Nano Technology

Condensed Matter Physics

Roots

Basic sciences

Infrastructure

C3SE (Chalmers Centre for Computational Science and Engineering)

DOI

10.1103/PhysRevB.90.075148

More information

Created

10/7/2017