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.
Finite-temperature exchange-correlation functional in an ab initio molecular dynamics code
SILVESTRELLI, PIER LUIGI;
2009
Abstract
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.File in questo prodotto:
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