ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Random phase approximation up to the melting point: Impact of anharmonicity and nonlocal many-body effects on the thermodynamics of Au

B. Grabowski, A. Glensk, T. Hickel, J. Neugebauer.

Physical Review B, 91, 201103, (2015)

Application of the generalized gradient corrected functional within standard density-functional theory results in a dramatic failure for Au, leading to divergent thermodynamic properties well below the melting point. By combining the upsampled thermodynamic integration using Langevin dynamics technique with the random phase approximation, we show that inclusion of nonlocal many-body effects leads to a stabilization and to an excellent agreement with experiment.

DOI: 10.1103/PhysRevB.91.201103
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