Logo RUB
  • Institute
    • ICAMS
      • Mission
      • Structure
      • Members
      • Fellows
    • Departments & Research Groups
      • Atomistic Modelling and Simulation
      • Scale-Bridging Thermodynamic and Kinetic Simulation
      • Micromechanical and Macroscopic Modelling
      • Artificial Intelligence for Integrated Material Science
      • Computational Design of Functional Interfaces
      • Scale-Bridging Simulation of Functional Composites
      • Materials Informatics and Data Science
      • High-Performance Computing in Materials Science
    • Central Services
      • Coordination Office
      • IT
  • Research
    • Overview
    • Publications
    • Software and Data
    • Collaborative research
    • Research networks
    • Young enterprises
  • Teaching
    • Overview
    • Materialwissenschaft B.Sc.
    • Materials Science and Simulation M.Sc.
    • ICAMS Graduate School
    • Student Projects
  • News & Events
    • Overview
    • News
    • Seminars and Workshops
    • Conferences
  • Services
    • Overview
    • Contact
    • Open positions
    • Travel information
 
ICAMS
ICAMS
MENÜ
  • RUB-STARTSEITE
  • Institute
    • ICAMS
    • Departments & Research Groups
    • Central Services
  • Research
    • Overview
    • Publications
    • Software and Data
    • Collaborative research
    • Research networks
    • Young enterprises
  • Teaching
    • Overview
    • Materialwissenschaft B.Sc.
    • Materials Science and Simulation M.Sc.
    • ICAMS Graduate School
    • Student Projects
  • News & Events
    • Overview
    • News
    • Seminars and Workshops
    • Conferences
  • Services
    • Overview
    • Contact
    • Open positions
    • Travel information

Just another WordPress site - Ruhr-Universität Bochum

Propagators for the time-dependent Kohn–Sham equations: multistep, Runge–Kutta, exponential Runge–Kutta, and commutator free magnus methods

A. Gómez Pueyo, M. Marques, A. Rubio, A. Castro

Journal of Chemical Theory and Computation, 14, 3040–3052, (2018)

DOI: 10.1021/acs.jctc.8b00197

Download: BibTEX

We examine various integration schemes for the time-dependent Kohn–Sham equations. Contrary to the time-dependent Schrödinger’s equation, this set of equations is nonlinear, due to the dependence of the Hamiltonian on the electronic density. We discuss some of their exact properties, and in particular their symplectic structure. Four different families of propagators are considered, specifically the linear multistep, Runge–Kutta, exponential Runge–Kutta, and the commutator-free Magnus schemes. These have been chosen because they have been largely ignored in the past for time-dependent electronic structure calculations. The performance is analyzed in terms of cost-versus-accuracy. The clear winner, in terms of robustness, simplicity, and efficiency is a simplified version of a fourth-order commutator-free Magnus integrator. However, in some specific cases, other propagators, such as some implicit versions of the multistep methods, may be useful.

back
{"type":"article", "name":"a.gómezpueyo20186", "author":"A. Gómez Pueyo and M. Marques and A. Rubio and A. Castro", "title":"Propagators for the timedependent Kohn–Sham equations: multistep, Runge–Kutta, exponential Runge–Kutta, and commutator free magnus methods", "journal":"Journal of Chemical Theory and Computation", "volume":"14", "OPTnumber":"6", "OPTmonth":"6", "year":"2018", "OPTpages":"3040–3052", "OPTnote":"", "OPTkey":"algorithms; energy; Hamiltonians; order; wave function", "DOI":"10.1021/acs.jctc.8b00197"}
Logo RUB
  • Open positions
  • Travel information
  • Imprint
  • Privacy Policy
  • Sitemap
Ruhr-Universität Bochum
Universitätsstraße 150
44801 Bochum

  • Open positions
  • Travel information
  • Imprint
  • Privacy Policy
  • Sitemap
Seitenanfang Kontrast N