Finite-temperature exchange-correlation functional in an ab initio molecular dynamics code

We study the role of finite-temperature exchange-correlation functional in an ab initio molecular dynamics code using a variational approach to describe the electronic and ionic structures. We use the method proposed by Perrot and Dharma-wardana [Phys. Rev. B 62, 16536, 2000] to take into account the finite-temperature effect in the exchange-correlation functional. We find small influence of finite-temperature exchange-correlation functional compared to zero-temperature exchange-correlation functional for aluminum in the warm dense matter regime. (C) 2009 Elsevier B.V. All rights reserved.