Solid-state SCF

Documentation on the periodic self-consistent field (pSCF) calculation of ground-state band structure 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

Bands 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 with variational spin-orbit coupling (SOC)
  • 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

  • DIIS convergence acceleration
  • fractional occupation approach for metallic systems
  • 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
  • evaluation of band-structure diagrams for any path in k space
  • evaluation of Rashba and Dresselhaus splittings
  • evaluation of the Z2 invariant for 2D systems with SOC
  • calculation of the density-of-states (DOS)
  • crystalline orbital analysis for Kohn--Sham Hamiltonians
  • memory requirements scaling linearly with the system size
  • parallel execution on shared-memory parallel architectures (SMPs)

Related Publications

M. Kadek, M. Repisky, and K. Ruud
All-electron fully relativistic Kohn-Sham theory for solids based on the Dirac-Coulomb Hamiltonian and Gaussian-type functions
Phys. Rev. B 99, 205103 (2019)

M. Kadek, B. Wang, M. Joosten, W.-Ch. Chiu, F. Mairesse, M. Repisky, K. Ruud, and A. Bansil
Band structures and Z2 invariants of two-dimensional transition metal dichalcogenide monolayers from fully relativistic Dirac-Kohn-Sham theory using Gaussian-type orbitals
Phys. Rev. Materials 7, 26625 (2023)

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