Electric Field Gradient in Periodic Solids

Documentation on the periodic calculation of electric field gradients (EFG) of solids and periodic systems using relativistic Kohn-Sham density functional theory. In the current version of ReSpect, the methodology can be combined with the 1C or 4C Hamiltonian and applied to non-magnetic solids.

Tutorial

pSCF Keywords

pEFG Keywords

Feature List

Wave function models

  • Kramers restricted Kohn-Sham determinant for closed-shell singlets

Hamiltonians

  • non-relativistic one-component (1c)
  • relativistic four-component (4c) Dirac-Coulomb
  • scalable speed of light
  • scalable spin-orbit interaction

DFT functionals

  • local (SVWN5)
  • GGA (PBE,BLYP,KT2,BP86,PP86)

Nuclear charge distribution models

  • point
  • finite Gaussian-type

Integral evaluation techniques

  • analytic with an in-built restricted kinetic balanced (RKB) condition for the small-component
  • resolution-of-the-identity for the Coulomb two-electron term (RI-J)
  • continuous fast multipole method (CFMM) for Coulomb interactions

Additional features

  • explicit periodicity in 1D, 2D, and 3D without the need to introduce vacuum layers
  • full k-point sampling of the Brillouin zone for any lattice system
  • memory requirements scaling linearly with the system size
  • parallel execution on shared-memory parallel architectures (SMPs)

Related Publications

M. Joosten, M. Repisky, M. Kadek, P. Pyykko, and K. Ruud
Electric-field gradients at the nuclei from all-electron four-component relativistic density-functional theory using Gaussian-type orbitals
submitted , (2024)

Program Reference

M. Repisky, S. Komorovsky, M. Kadek, L. Konecny, U. Ekstrom, E. Malkin,
M. Kaupp, K. Ruud, O. L. Malkina, and V. G. Malkin
ReSpect: Relativistic spectroscopy DFT program package
J. Chem. Phys. 152, 184101 (2020)

Additional contributions from
R. Bast (AutoCMake), R. Di Remigio (PCMSolver), I. Malkin-Ondik (DKH2), and S. Knecht (MPI parallelization)

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Our Contacts

Hylleraas Centre
Department of Chemistry
UiT The Arctic University of Norway
Tromsø, NO-9037 Norway
Email: info@respectprogram.eu