SwePub
Sök i SwePub databas

  Utökad sökning

Träfflista för sökning "WFRF:(Strange Mikkel) "

Sökning: WFRF:(Strange Mikkel)

  • Resultat 1-2 av 2
Sortera/gruppera träfflistan
   
NumreringReferensOmslagsbildHitta
1.
  • Hjorth Larsen, Ask, et al. (författare)
  • The atomic simulation environment-a Python library for working with atoms
  • 2017
  • Ingår i: Journal of Physics. - : Institute of Physics Publishing (IOPP). - 0953-8984 .- 1361-648X. ; 29:27
  • Forskningsöversikt (refereegranskat)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.
  •  
2.
  • Pedersen, Kim G. L., et al. (författare)
  • Quantum interference in off-resonant transport through single molecules
  • 2014
  • Ingår i: Physical Review B (Condensed Matter and Materials Physics). - 1098-0121. ; 90:12
  • Tidskriftsartikel (refereegranskat)abstract
    • We provide a simple set of rules for predicting interference effects in off-resonant transport through single molecule junctions. These effects fall into two classes, showing, respectively, an odd or an even number of nodes in the linear conductance within a given molecular charge state, and we demonstrate how to decide the interference class directly from the contacting geometry. For neutral alternant hydrocarbons, we employ the Coulson-Rushbrooke-McLachlan pairing theorem to show that the interference class is decided simply by tunneling on and off the molecule from same or different sublattices. More generally, we investigate a range of smaller molecules by means of exact diagonalization combined with a perturbative treatment of the molecule-lead tunnel coupling. While these results generally agree well with GW calculations, they are shown to be at odds with simpler mean-field treatments. For molecules with spin-degenerate ground states, we show that for most junctions interference causes no transmission nodes, but we argue that it may lead to a nonstandard gate dependence of the zero-bias Kondo resonance.
  •  
Skapa referenser, mejla, bekava och länka
  • Resultat 1-2 av 2

Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.

 
pil uppåt Stäng

Kopiera och spara länken för att återkomma till aktuell vy