Karsten Reuter
8 records found
1
Authored
We first briefly report on the status and recent achievements of the ELPA-AEO (Eigen value Solvers for Petaflop Applications—Algorithmic Extensions and Optimizations) and ESSEX II (Equipping Sparse Solvers for Exascale) projects. In both collaboratory efforts, scientists from ...
Global structure search for molecules on surfaces
Efficient sampling with curvilinear coordinates
Efficient structure search is a major challenge in computational materials science. We present a modification of the basin hopping global geometry optimization approach that uses a curvilinear coordinate system to describe global trial moves. This approach has recently been sh ...
Identification of relevant reaction pathways in ever more complex composite materials and nanostructures poses a central challenge to computational materials discovery. Efficient global structure search, tailored to identify chemically relevant intermediates, could provide the ...
Vibrational spectra of Xe-tagged cationic silicon oxide clusters SinOm+ with n = 3-5 and m = n, n ± 1 in the gas phase are obtained by resonant infrared multiple photon dissociation (IRMPD) spectroscopy and density functional theory calculation ...