KK
Konstantin Krautgasser
2 records found
1
Authored
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 ...