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- W3171305723 endingPage "108043" @default.
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- W3171305723 abstract "We present the detailed formalism for stress calculations within the framework of numerical atomic orbital (NAO) bases, as implemented in the first-principles electronic code package ABACUS. The validity and numerical precision of our implementation are benchmarked against reference results obtained using the finite difference method as well as those calculated using plane wave (PW) bases. The equation of state for α-quartz calculated using our NAO-based implementation is in excellent agreement with the experimental data. We further show that the stresses calculated in terms of NAO bases converge much faster with respect to the energy cutoff than those calculated using PW bases. This enables accurate stress calculations at relatively low cost. An analysis is provided to elucidate the origin of this behavior." @default.
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- W3171305723 date "2021-10-01" @default.
- W3171305723 modified "2023-10-09" @default.
- W3171305723 title "Accurate stress calculations based on numerical atomic orbital bases: Implementation and benchmarks" @default.
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- W3171305723 doi "https://doi.org/10.1016/j.cpc.2021.108043" @default.
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