Publications by authors named "R Warmbier"

Article Synopsis
  • GPAW is a powerful, open-source Python program for studying how electrons behave in materials using a method called density functional theory (DFT).
  • It can use different ways to represent these electron states, making it very flexible compared to other similar programs.
  • GPAW can also do advanced calculations for things like excited states, magnetic properties, and has recently added support to work faster with special computer hardware called GPUs.
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Molybdenum disulfide (MoS), a two-dimensional (2D) material, promises better desalination efficiency, benefiting from the small diffusion length. While the monolayer nanoporous MoS membrane has great potential in the reverse osmosis (RO) desalination membrane, multilayer MoS membranes are more feasible to synthesize and economical than the monolayer MoS membrane. Building on the monolayer MoS membrane knowledge, the effects of the multilayer MoS membrane in water desalination were explored, and the results showed that increasing the pore size from 3 to 6 Å resulted in higher permeability but with lower salt rejection.

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We study the effects of increasing modulation instability and disorder on the onset times of rogue waves in waveguide arrays as described by the discrete unstable nonlinear Schrödinger equation (UNLSE). We analytically determine regions of instability, where rogue waves are likely to occur in the UNLSE, and then use numerical techniques to study the time evolution of these systems. Only for small modulation instability is the effect of fluctuations prominent on the onset times; otherwise, we find that large modulation instability dominates the onset time behavior.

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Solar cells are electrical devices that can directly convert sunlight into electricity. While solar cells are a mature technology, their efficiencies are still far below the theoretical limit. The major losses in a typical semiconductor solar cell are due to the thermalization of electrons in the UV and visible range of the solar spectrum, the inability of a solar cell to absorb photons with energies below the electronic band gap, and losses due to the recombination of electrons and holes, which mainly occur at the contacts.

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We have performed a dynamical study of the endothermic and barrierless C(+) + H2((1)Σg(+)) → CH(+)((1)Σg(+)) + H reaction for different initial rotational states of the H2(v = 0) and H2(v = 1) manifolds. The calculations have been carried out using quasiclassical trajectories and the Gaussian binning methodology on a recent potential energy surface [R. Warmbier and R.

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