Automating the Development of High-Dimensional Reactive Potential Energy Surfaces with the ROBOSURFER Program System.
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DOI: 10.1021/acs.jctc.9b01006
Abstract: The construction of high-dimensional global potential energy surfaces (PESs) from ab-initio data has been a major challenge for decades. Advances in computer hardware, electronic structure theory and PES fitting methods have greatly alleviated many challenges… read more here.
Keywords: potential energy; high dimensional; robosurfer program; system ... See more keywords