699 citations · 881 across the 9 of their papers we have counts for
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Mn Dimer can be Described Accurately with Density Functional Calculations when Self-interaction Correction is Applied
Aleksei V. Ivanov, Tushar K. Ghosh, Elvar Ö. Jónsson +1
Qualitatively incorrect results are obtained for the Mn dimer in density functional theory calculations using the generalized gradient approximation (GGA) and similar results are o…
NWChem: Past, Present, and Future
E. Aprà, E. J. Bylaska, W. A. de Jong +111
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts…
Density functional theory calculation and thermodynamic analysis of the bridgmanite surface structure
Ming Geng, Hannes Jónsson
Bridgmanite, a high temperature and pressure form of , is believed to be Earth's most abundant mineral and responsible for the observed seismic anisotropy in the mantle. L…
Nudged elastic band calculations accelerated with Gaussian process regression
Olli-Pekka Koistinen, Freyja B. Dagbjartsdóttir, Vilhjálmur Ásgeirsson +2
Minimum energy paths for transitions such as atomic and/or spin rearrangements in thermalized systems are the transition paths of largest statistical weight. Such paths are frequen…
Removing External Degrees of Freedom from Transition-State Search Methods using Quaternions
Marko Melander, Kari Laasonen, Hannes Jonsson
In finite systems, such as nanoparticles and gas-phase molecules, calculations of minimum energy paths (MEPs) connecting initial and final states of transitions as well as searches…