SCC-DFTB simulations of ceria surfaces and nanoparticles
نویسندگان
چکیده
منابع مشابه
Using Density Functional Theory to Model Realistic TiO2 Nanoparticles, Their Photoactivation and Interaction with Water
Computational modeling of titanium dioxide nanoparticles of realistic size is extremely relevant for the direct comparison with experiments but it is also a rather demanding task. We have recently worked on a multistep/scale procedure to obtain global optimized minimum structures for chemically stable spherical titania nanoparticles of increasing size, with diameter from 1.5 nm (~300 atoms) to ...
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Self-consistent charge density functional tight-binding (SCC-DFTB) is a semiempirical method based on density functional theory and has in many cases been shown to provide relative energies and geometries comparable in accuracy to full DFT or ab initio MP2 calculations using large basis sets. This article shows an implementation of the SCC-DFTB method as part of the new QM/MM support in the AMB...
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