Highly accurate local basis sets for large-scale DFT calculations in conquest
نویسندگان
چکیده
منابع مشابه
Optimized multi-site local orbitals in the large-scale DFT program CONQUEST.
We introduce numerical optimization of multi-site support functions in the linear-scaling DFT code CONQUEST. Multi-site support functions, which are linear combinations of pseudo-atomic orbitals on a target atom and those neighbours within a cutoff, have been recently proposed to reduce the number of support functions to the minimal basis while keeping the accuracy of a large basis [J. Chem. Th...
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While the success of density functional theory (DFT) has led to its use in a wide variety of fields such as physics, chemistry, materials science and biochemistry, it has long been recognised that conventional methods are very inefficient for large complex systems, because the memory requirements scale as N and the cpu requirements as N (where N is the number of atoms). The principles necessary...
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ژورنال
عنوان ژورنال: Japanese Journal of Applied Physics
سال: 2019
ISSN: 0021-4922,1347-4065
DOI: 10.7567/1347-4065/ab45af