Jump to main content
Jump to site search

Issue 47, 2015
Previous Article Next Article

High order forces and nonlocal operators in a Kohn–Sham Hamiltonian

Author affiliations

Abstract

Real space pseudopotentials have a number of advantages in solving for the electronic structure of materials. These advantages include ease of implementation, implementation on highly parallel systems, and great flexibility for describing partially periodic systems. One limitation of this approach, shared by other electronic structure methods, is the slow convergence of interatomic forces when compared to total energies. For real space methods, this requires a fine grid to converge a solution of the Kohn–Sham problem, which is accompanied by concurrent increase in memory and additional matrix-vector multiplications. Here we introduce a method to expedite the computation of interatomic forces by employing a high order integration technique. We demonstrate the usefulness of this technique by calculating accurate bond lengths and vibrational frequencies for molecules and nanocrystals without using fine real space grids.

Graphical abstract: High order forces and nonlocal operators in a Kohn–Sham Hamiltonian

Back to tab navigation

Publication details

The article was received on 01 May 2015, accepted on 15 Jun 2015 and first published on 24 Jun 2015


Article type: Paper
DOI: 10.1039/C5CP02561C
Citation: Phys. Chem. Chem. Phys., 2015,17, 31542-31549
  •   Request permissions

    High order forces and nonlocal operators in a Kohn–Sham Hamiltonian

    N. Scott Bobbitt, G. Schofield, C. Lena and J. R. Chelikowsky, Phys. Chem. Chem. Phys., 2015, 17, 31542
    DOI: 10.1039/C5CP02561C

Search articles by author

Spotlight

Advertisements