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a-TDEP: Temperature Dependent Effective Potential for Abinit – Lattice dynamic properties including anharmonicity by Bottin, François; Bieder, Jordan; Bouchet, Johann is a Physics and Astronomy article available to read on EtoBox.

What is a-TDEP: Temperature Dependent Effective Potential for Abinit – Lattice dynamic properties including anharmonicity about?

In this paper, we present the a-TDEP post-process code implemented in the Abinit package. This one is able to capture the explicit thermal effects in solid state physics and to produce a large number of temperature dependent thermodynamic quantities, including the so-called anharmonic effects. Its use is straightforward and require only a single ab initio molecular dynamic (AIMD) trajectory. A Graphical User Interface (GUI) is also available, making the use even easier. We detail our home made implementation of the original ''Temperature Dependent Effective Potential'' method proposed by Hellman et al. (2011). In particular, we present the various algorithms and schemes used in a-TDEP which enable to obtain the effective Interatomic Force Constants (IFC). The 2nd and 3rd order effective IFC are produced self-consistently using a least-square method, fitting the AIMD forces on a model Hamiltonian function of the displacements. In addition, we stress that we face to a constrained least-square problem since all the effective IFC have to fulfill the several symmetry rules imposed by the space group, by the translation or rotation invariances of the system and by others. Numerous thermo

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Author

Bottin, François; Bieder, Jordan; Bouchet, Johann

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0010-4655)

Published

2020

Language

EN

Field

Physics and Astronomy (Physical Sciences)