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Finite Temperatures by Means of Zero Kelvin Kohn-Sham Formalism of Density-Functional Theory

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Abstract

During the last decades, density-functional theory (DFT) has been specially employed in cases with temperature T= 0 K. Even though the interest is growing rapidly, in situations with T> 0 K, the implementation of the so-called thermal DFT (thDFT) remains not so widely explored. In this context, we here present an alternative procedure of including thermal effects in a Kohn-Sham DFT calculation: using the T= 0 K formalism, we propose the construction of an effective potential which incorporates, beyond electronic interaction, temperature effects.

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Funding

This study was financed in part by the Coordenação de Aperfeiçoamento de Pessoal de Nível Superior – Brasil (CAPES) – Finance Code 001. The authors also thank the Fundação de Amparo à Pesquisa e Inovação do Estado de Santa Catarina (FAPESC) for the financial support.

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  1. Departamento de Física, Universidade do Estado de Santa Catarina, Joinville, SC, Brazil

    Mateus B. P. Querne & Daniel Vieira

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  1. Mateus B. P. Querne
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  2. Daniel Vieira
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Correspondence to Daniel Vieira.

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Querne, M.B.P., Vieira, D. Finite Temperatures by Means of Zero Kelvin Kohn-Sham Formalism of Density-Functional Theory. Braz J Phys 49, 615–622 (2019). https://doi.org/10.1007/s13538-019-00691-4

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