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We apply non-local density functional theory calculations to determine the impact of backbones and functionalization of different N-heterocyclic carbenes (NHCs) adsorbed to different single atom alloys (SAAs). A frontier molecular orbital approach is applied to these systems to understand the chemistry occurring. The Local Orbital Basis Suite Towards Electronic-Structure Reconstruction (LOBSTER) program was utilized to project an atomic orbital (AO) basis from our PAW simulations to allow for a MO-oriented bonding analysis MOs of the adsorbate molecules were extracted from our planewave VASP calculations utilizing the linear combination of fragment orbitals (LCFO) method implemented in LOBSTER.
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SPARC: Simulation Package for Ab-initio Real-space Calculations
We present SPARC: Simulation Package for Ab-initio Real-space Calculations. SPARC can perform Kohn-Sham density functional theory calculations for isolated systems such as molecules as well as extended systems such as crystals and surfaces, in both static and dynamic settings. It is straightforward to install/use and highly competitive with state- of-the-art planewave codes, demonstrating comparable performance on a small number of processors and increasing advantages as the number of processors grows. Notably, SPARC brings solution times down to a few seconds for systems with O(100 − 500) atoms on large- scale parallel computers, outperforming planewave counterparts by an order of magnitude and more.
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- Award ID(s):
- 1828187
- PAR ID:
- 10202168
- Date Published:
- Journal Name:
- ArXivorg
- Volume:
- 1
- ISSN:
- 2331-8422
- Page Range / eLocation ID:
- 1-17
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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Accepted Manuscript1.0
- Journal Article:
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