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Recent developments in libxc — A comprehensive library of functionals for density functional theory

MPS-Authors
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Oliveira,  M. J. T.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;

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Citation

Lehtolaa, S., Steigemann, C., Oliveira, M. J. T., & Marques, M. A. L. (2018). Recent developments in libxc — A comprehensive library of functionals for density functional theory. SoftwareX, 7, 1-5. doi:10.1016/j.softx.2017.11.002.


Cite as: http://hdl.handle.net/21.11116/0000-0002-FEC7-0
Abstract
libxc is a library of exchange–correlation functionals for density-functional theory. We are concerned with semi-local functionals (or the semi-local part of hybrid functionals), namely local-density approximations, generalized-gradient approximations, and meta-generalized-gradient approximations. Currently we include around 400 functionals for the exchange, correlation, and the kinetic energy, spanning more than 50 years of research. Moreover, libxc is by now used by more than 20 codes, not only from the atomic, molecular, and solid-state physics, but also from the quantum chemistry communities.