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Evaluation of ExchangeCorrelation Energy, Potential, and Stress
Evaluation of Exchange-Correlation Energy, Potential, and Stress
L. C. Balb´as
Departamento de F´ısica Te´orica, Universidad de Valladolid, 47011 Valladolid, Spain.
Jos´e Lu´ıs Martins
1 Departamento de F´ısica, Instituto Superior T´ecnico, Av Rovisco Pais, 1049-001 Lisboa, Portugal, and
0 INESC, Rua Alves Redol 9, Apartado 13069, 1000 Lisboa, Portugal.
0
2 Jos´e M. Soler
r Departamento de F´ısica de la Materia Condensada, Universidad Aut´onoma de Madrid, 28049 Madrid, Spain.
p
A (February 1, 2008)
We describe a method for calculating the exchange and correlation (XC) contributions to the
0 total energy, effective potential, and stress tensor in the generalized gradient approximation. We
1
avoid using the analytical expressions for the functional derivatives of Exc (ρ), which depend on
] discontinuous second-order derivatives of the electron density ρ. Instead, we first approximate Exc
i by its integral in a real space grid, and then we evaluate its partial derivatives with respect to
c
s the density at the grid points. This ensures the exact consistency between the calculated total
l- energy, potential, and stress, and it avoids the need of second-order derivatives. We show a few
r applications of the method, which requires only the value of the (spin) electron density in a
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