TDEP: Temperature Dependent Effective Potentials

The Temperature Dependent Effective Potential (TDEP) method is a versatile and efficient approach to include temperature in ab initio materials simulations based on phonon theory. TDEP can be used to describe thermodynamic properties in classical and quantum ensembles, and several response propertie...

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Bibliographic Details
Authors: Knoop, Florian, Shulumba, Nina, Castellano, Aloïs, Batista, José, Farris, Roberta, Verstraete, Matthieu J., Heine, Matthew, Broido, David, Kim, Dennis, Klarbring, Johan, Abrikosov, Igor A., Simak, Sergei I., Hellman, Olle
Format: other
Status:Published version
Publication Date:2024
Country:España
Institution:Consejo Superior de Investigaciones Científicas (CSIC)
Repository:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/391729
Online Access:http://hdl.handle.net/10261/391729
Access Level:Open access
Keyword:Physics
Phonons
Temperature
Anharmonicity
Thermal transport
Neutron spectroscopy
Raman spectroscopy
Description
Summary:The Temperature Dependent Effective Potential (TDEP) method is a versatile and efficient approach to include temperature in ab initio materials simulations based on phonon theory. TDEP can be used to describe thermodynamic properties in classical and quantum ensembles, and several response properties ranging from thermal transport to Neutron and Raman spectroscopy. A stable and fast reference implementation is given in the software package of the same name described here. The underlying theoretical framework and foundation is briefly sketched with an emphasis on discerning the conceptual difference between bare and effective phonon theory, in both self-consistent and non-self-consistent formulations. References to numerous applications and more in-depth discussions of the theory are given.

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