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

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.