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Träfflista för sökning "WFRF:(Mortensen Jens Jørgen) "

Search: WFRF:(Mortensen Jens Jørgen)

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1.
  • Hjorth Larsen, Ask, et al. (author)
  • The atomic simulation environment-a Python library for working with atoms
  • 2017
  • In: Journal of Physics. - : Institute of Physics Publishing (IOPP). - 0953-8984 .- 1361-648X. ; 29:27
  • Research review (peer-reviewed)abstract
    • The atomic simulation environment (ASE) is a software package written in the Python programming language with the aim of setting up, steering, and analyzing atomistic simulations. In ASE, tasks are fully scripted in Python. The powerful syntax of Python combined with the NumPy array library make it possible to perform very complex simulation tasks. For example, a sequence of calculations may be performed with the use of a simple 'for-loop' construction. Calculations of energy, forces, stresses and other quantities are performed through interfaces to many external electronic structure codes or force fields using a uniform interface. On top of this calculator interface, ASE provides modules for performing many standard simulation tasks such as structure optimization, molecular dynamics, handling of constraints and performing nudged elastic band calculations.
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2.
  • Ljungberg, Mathias P., et al. (author)
  • An implementation of core level spectroscopies in a real space Projector Augmented Wave code
  • Other publication (other academic/artistic)abstract
    • We describe the implementation of K-shell core level spectroscopies (x-ray absorption (XAS), x-ray emission (XES), x-ray photoemission (XPS)) in the real-space-grid-based Projector Augmented Wave (PAW) GPAW code. The implementation for XAS is based on the Haydock recursion method avoiding computation of unoccupied states. The absolute energy scale is computed with the Delta Kohn-Sham method which is possible using specific PAW setups for the core-hole states. We show computed spectra for selected test cases (gas phase H2O and bulk diamond) and discuss the dependence on grid spacing, box size and core hole occupation. We apply the method to XES and XAS of CO adsorbed on Ni(100) and compare to experimental data where possible.
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